2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C125H125F9N42O5 — CID 161061097

IUPAC2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4cc(C(F)(F)F)ccn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4ccc(C#N)cn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4cccc(C(F)(F)F)n4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4ncccc4C#N)CC3)nc12
InChIInChI=1S/3C25H25F3N8O.2C25H25N9O/c1-15-16(11-23(37)31-15)10-17-13-30-36-22(32-19-3-4-19)12-21(33-24(17)36)35-8-6-34(7-9-35)20-5-2-18(14-29-20)25(26,27)28;1-15-16(11-23(37)31-15)10-17-14-30-36-22(32-19-2-3-19)13-21(33-24(17)36)35-8-6-34(7-9-35)20-12-18(4-5-29-20)25(26,27)28;1-15-16(12-23(37)30-15)11-17-14-29-36-22(31-18-5-6-18)13-21(33-24(17)36)35-9-7-34(8-10-35)20-4-2-3-19(32-20)25(26,27)28;1-16-18(11-24(35)29-16)10-19-15-28-34-23(30-20-3-4-20)12-22(31-25(19)34)33-8-6-32(7-9-33)21-5-2-17(13-26)14-27-21;1-16-18(12-23(35)29-16)11-19-15-28-34-22(30-20-4-5-20)13-21(31-25(19)34)32-7-9-33(10-8-32)24-17(14-26)3-2-6-27-24/h2,5,10,12-14,19,32H,1,3-4,6-9,11H2,(H,31,37);4-5,10,12-14,19,32H,1-3,6-9,11H2,(H,31,37);2-4,11,13-14,18,31H,1,5-10,12H2,(H,30,37);2,5,10,12,14-15,20,30H,1,3-4,6-9,11H2,(H,29,35);2-3,6,11,13,15,20,30H,1,4-5,7-10,12H2,(H,29,35)/b2*16-10+;16-11+;18-10+;18-11+
InChIKeyUDKDELDVXFWODA-QUWHLOHWSA-N
MW2466.65 g/mol
LogP15.01
Rot. Bonds25

About 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 161061097) has the molecular formula C125H125F9N42O5 and a molecular weight of 2466.65 g/mol. Its IUPAC name is 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID161061097
Molecular FormulaC125H125F9N42O5
Molecular Weight2466.65 g/mol
Exact Mass2465.07
IUPAC Name2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4cc(C(F)(F)F)ccn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4ccc(C#N)cn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4cccc(C(F)(F)F)n4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4ncccc4C#N)CC3)nc12
InChIInChI=1S/3C25H25F3N8O.2C25H25N9O/c1-15-16(11-23(37)31-15)10-17-13-30-36-22(32-19-3-4-19)12-21(33-24(17)36)35-8-6-34(7-9-35)20-5-2-18(14-29-20)25(26,27)28;1-15-16(11-23(37)31-15)10-17-14-30-36-22(32-19-2-3-19)13-21(33-24(17)36)35-8-6-34(7-9-35)20-12-18(4-5-29-20)25(26,27)28;1-15-16(12-23(37)30-15)11-17-14-29-36-22(31-18-5-6-18)13-21(33-24(17)36)35-9-7-34(8-10-35)20-4-2-3-19(32-20)25(26,27)28;1-16-18(11-24(35)29-16)10-19-15-28-34-23(30-20-3-4-20)12-22(31-25(19)34)33-8-6-32(7-9-33)21-5-2-17(13-26)14-27-21;1-16-18(12-23(35)29-16)11-19-15-28-34-22(30-20-4-5-20)13-21(31-25(19)34)32-7-9-33(10-8-32)24-17(14-26)3-2-6-27-24/h2,5,10,12-14,19,32H,1,3-4,6-9,11H2,(H,31,37);4-5,10,12-14,19,32H,1-3,6-9,11H2,(H,31,37);2-4,11,13-14,18,31H,1,5-10,12H2,(H,30,37);2,5,10,12,14-15,20,30H,1,3-4,6-9,11H2,(H,29,35);2-3,6,11,13,15,20,30H,1,4-5,7-10,12H2,(H,29,35)/b2*16-10+;16-11+;18-10+;18-11+
InChIKeyUDKDELDVXFWODA-QUWHLOHWSA-N
XLogP15.01
TPSA501.03 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds25
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002466.65
LogP ≤ 515.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Analyze 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

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Related Compounds

US10189836, Example 179
CID 129269882
3-cyano-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]benzamide;3,3,3-trifluoro-N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)-(3,3,3-trifluoropropanoyl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]propanamide
CID 87152389
2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 87396531
3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-(2-pyrrolidin-1-yl-4-pyridinyl)piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140393
3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140499
N-[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-6-methyl-2-pyridinyl]-6-(3-fluoropyrrolidin-1-yl)-1-[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123839257
N-[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-[[2-[[6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 145564679
CID 157103917
CID 157103917
N,N-dimethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;N-ethyl-2-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-2-yl]acetamide;molecular hydrogen;4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxamide
CID 157359552
(3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157399172
tert-butyl 4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetate;4-ethyl-1-(2-methylpropyl)piperidine;N-methyl-N-[1-(2-methylpropyl)piperidin-4-yl]-2-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetamide;8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetic acid;hydrochloride
CID 157440497
2-amino-6-chloro-N-(4-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-(2-methylimidazol-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-(4-pyrazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-[4-(trifluoromethyl)imidazol-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157592250

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 161061097) is 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4cc(C(F)(F)F)ccn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4ccc(C#N)cn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4cccc(C(F)(F)F)n4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCN(c4ncccc4C#N)CC3)nc12.
What is the InChIKey of 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is UDKDELDVXFWODA-QUWHLOHWSA-N. The full InChI is InChI=1S/3C25H25F3N8O.2C25H25N9O/c1-15-16(11-23(37)31-15)10-17-13-30-36-22(32-19-3-4-19)12-21(33-24(17)36)35-8-6-34(7-9-35)20-5-2-18(14-29-20)25(26,27)28;1-15-16(11-23(37)31-15)10-17-14-30-36-22(32-19-2-3-19)13-21(33-24(17)36)35-8-6-34(7-9-35)20-12-18(4-5-29-20)25(26,27)28;1-15-16(12-23(37)30-15)11-17-14-29-36-22(31-18-5-6-18)13-21(33-24(17)36)35-9-7-34(8-10-35)20-4-2-3-19(32-20)25(26,27)28;1-16-18(11-24(35)29-16)10-19-15-28-34-23(30-20-3-4-20)12-22(31-25(19)34)33-8-6-32(7-9-33)21-5-2-17(13-26)14-27-21;1-16-18(12-23(35)29-16)11-19-15-28-34-22(30-20-4-5-20)13-21(31-25(19)34)32-7-9-33(10-8-32)24-17(14-26)3-2-6-27-24/h2,5,10,12-14,19,32H,1,3-4,6-9,11H2,(H,31,37);4-5,10,12-14,19,32H,1-3,6-9,11H2,(H,31,37);2-4,11,13-14,18,31H,1,5-10,12H2,(H,30,37);2,5,10,12,14-15,20,30H,1,3-4,6-9,11H2,(H,29,35);2-3,6,11,13,15,20,30H,1,4-5,7-10,12H2,(H,29,35)/b2*16-10+;16-11+;18-10+;18-11+.
What are the key properties of 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2466.65 g/mol, XLogP of 15.01, 25 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 161061097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).