N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate

C45H34ClF6N11O5 — CID 161143425

IUPACN-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)n2nccc2n1.COC(=O)c1cc(NCc2ccc(F)c(F)c2)n2cccc2n1.O=C(NCc1ccc(F)c(F)c1)c1cc(NCc2ccc(F)c(F)c2)n2nccc2n1
InChIInChI=1S/C21H15F4N5O.C16H13F2N3O2.C8H6ClN3O2/c22-14-3-1-12(7-16(14)24)10-26-20-9-18(29-19-5-6-28-30(19)20)21(31)27-11-13-2-4-15(23)17(25)8-13;1-23-16(22)13-8-15(21-6-2-3-14(21)20-13)19-9-10-4-5-11(17)12(18)7-10;1-14-8(13)5-4-6(9)12-7(11-5)2-3-10-12/h1-9,26H,10-11H2,(H,27,31);2-8,19H,9H2,1H3;2-4H,1H3
InChIKeyUNSZTSIBBSJAPQ-UHFFFAOYSA-N
MW958.28 g/mol
LogP8.01
Rot. Bonds11

About N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate

N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate (PubChem CID 161143425) has the molecular formula C45H34ClF6N11O5 and a molecular weight of 958.28 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate
PubChem CID161143425
Molecular FormulaC45H34ClF6N11O5
Molecular Weight958.28 g/mol
Exact Mass957.23
IUPAC NameN-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)n2nccc2n1.COC(=O)c1cc(NCc2ccc(F)c(F)c2)n2cccc2n1.O=C(NCc1ccc(F)c(F)c1)c1cc(NCc2ccc(F)c(F)c2)n2nccc2n1
InChIInChI=1S/C21H15F4N5O.C16H13F2N3O2.C8H6ClN3O2/c22-14-3-1-12(7-16(14)24)10-26-20-9-18(29-19-5-6-28-30(19)20)21(31)27-11-13-2-4-15(23)17(25)8-13;1-23-16(22)13-8-15(21-6-2-3-14(21)20-13)19-9-10-4-5-11(17)12(18)7-10;1-14-8(13)5-4-6(9)12-7(11-5)2-3-10-12/h1-9,26H,10-11H2,(H,27,31);2-8,19H,9H2,1H3;2-4H,1H3
InChIKeyUNSZTSIBBSJAPQ-UHFFFAOYSA-N
XLogP8.01
TPSA183.44 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.28
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

Ethyl 1-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]pyrazole-3-carboxylate
CID 139487695
methyl 2-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate
CID 146270213
Methyl 2-[[7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate
CID 146270299
Methyl 7-amino-12-chloro-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 155579794
methyl 2-[[(3R)-7-[5-chloro-3-methyl-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate
CID 156256370
2-bromopyrimidine;N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-2-pyrimidin-2-ylpyrazole-3-carboxamide;oxolane;2-phenylpyrazole-3-carboxylic acid;2-pyrazol-1-ylpyrimidine;2H-pyrrole
CID 157248275
N-butan-2-yl-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;7-(difluoromethyl)-5-phenyl-N-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159291984
[[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[3-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]phenyl]propyl]carbamoyl] pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 168186988
[[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[4-[3-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]butyl]carbamoyl] pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 168187044
N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3,4-difluorobenzamide
CID 172561575
N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-fluorobenzamide
CID 172561592
N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-4-fluorobenzamide
CID 172561621

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate (CID 161143425) is N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate is COC(=O)c1cc(Cl)n2nccc2n1.COC(=O)c1cc(NCc2ccc(F)c(F)c2)n2cccc2n1.O=C(NCc1ccc(F)c(F)c1)c1cc(NCc2ccc(F)c(F)c2)n2nccc2n1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is UNSZTSIBBSJAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O.C16H13F2N3O2.C8H6ClN3O2/c22-14-3-1-12(7-16(14)24)10-26-20-9-18(29-19-5-6-28-30(19)20)21(31)27-11-13-2-4-15(23)17(25)8-13;1-23-16(22)13-8-15(21-6-2-3-14(21)20-13)19-9-10-4-5-11(17)12(18)7-10;1-14-8(13)5-4-6(9)12-7(11-5)2-3-10-12/h1-9,26H,10-11H2,(H,27,31);2-8,19H,9H2,1H3;2-4H,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate?
N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 958.28 g/mol, XLogP of 8.01, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-7-[(3,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide;methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate;methyl 4-[(3,4-difluorophenyl)methylamino]pyrrolo[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 161143425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).