cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide

C98H114F14N18O6S2 — CID 160877631

IUPACcyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESCC(F)(F)c1ccc(CN(c2ccnc(CC3CC34CCN(S(C)(=O)=O)CC4)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)C3)c2F)C2CC2)nc1.Cc1cc(C(F)(F)F)ccc1CN(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.O=C(C1CC1)N1CCC(CCc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1
InChIInChI=1S/C26H30F4N4O.C26H32F3N3O2S.C25H25F4N5O.C21H27F3N6O2S/c27-23-22(10-3-17-11-13-33(14-12-17)25(35)19-4-5-19)31-16-32-24(23)34(21-8-9-21)15-18-1-6-20(7-2-18)26(28,29)30;1-25(28,29)19-5-3-18(4-6-19)17-32(21-7-8-21)23-9-12-30-22(24(23)27)15-20-16-26(20)10-13-31(14-11-26)35(2,33)34;1-15-10-19(25(27,28)29)7-6-18(15)13-34(20-8-9-20)24-22(26)23(32-14-33-24)31-12-17-4-2-16(3-5-17)11-21(30)35;1-21(23,24)15-3-4-16(25-10-15)12-30(17-5-6-17)20-18(22)19(27-13-28-20)26-9-14-7-8-29(11-14)33(2,31)32/h1-2,6-7,16-17,19,21H,3-5,8-15H2;3-6,9,12,20-21H,7-8,10-11,13-17H2,1-2H3;2-7,10,14,20H,8-9,11-13H2,1H3,(H2,30,35)(H,31,32,33);3-4,10,13-14,17H,5-9,11-12H2,1-2H3,(H,26,27,28)
InChIKeySMPLXSCNDOBJLV-UHFFFAOYSA-N
MW1970.22 g/mol
LogP18.23
Rot. Bonds34

About cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide

cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 160877631) has the molecular formula C98H114F14N18O6S2 and a molecular weight of 1970.22 g/mol. Its IUPAC name is cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Namecyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
PubChem CID160877631
Molecular FormulaC98H114F14N18O6S2
Molecular Weight1970.22 g/mol
Exact Mass1968.84
IUPAC Namecyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESCC(F)(F)c1ccc(CN(c2ccnc(CC3CC34CCN(S(C)(=O)=O)CC4)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)C3)c2F)C2CC2)nc1.Cc1cc(C(F)(F)F)ccc1CN(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.O=C(C1CC1)N1CCC(CCc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1
InChIInChI=1S/C26H30F4N4O.C26H32F3N3O2S.C25H25F4N5O.C21H27F3N6O2S/c27-23-22(10-3-17-11-13-33(14-12-17)25(35)19-4-5-19)31-16-32-24(23)34(21-8-9-21)15-18-1-6-20(7-2-18)26(28,29)30;1-25(28,29)19-5-3-18(4-6-19)17-32(21-7-8-21)23-9-12-30-22(24(23)27)15-20-16-26(20)10-13-31(14-11-26)35(2,33)34;1-15-10-19(25(27,28)29)7-6-18(15)13-34(20-8-9-20)24-22(26)23(32-14-33-24)31-12-17-4-2-16(3-5-17)11-21(30)35;1-21(23,24)15-3-4-16(25-10-15)12-30(17-5-6-17)20-18(22)19(27-13-28-20)26-9-14-7-8-29(11-14)33(2,31)32/h1-2,6-7,16-17,19,21H,3-5,8-15H2;3-6,9,12,20-21H,7-8,10-11,13-17H2,1-2H3;2-7,10,14,20H,8-9,11-13H2,1H3,(H2,30,35)(H,31,32,33);3-4,10,13-14,17H,5-9,11-12H2,1-2H3,(H,26,27,28)
InChIKeySMPLXSCNDOBJLV-UHFFFAOYSA-N
XLogP18.23
TPSA278.30 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001970.22
LogP ≤ 518.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide with MolForge

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Related Compounds

[(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 87180376
2-[4-[[[6-[[2-[4-[[5-(2-Amino-2-oxoethyl)pyridin-2-yl]methylamino]-6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-2-yl]cyclopropyl]-[[6-(trifluoromethyl)pyridin-2-yl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 132179902
2-[4-[[[6-[[6-(Difluoromethyl)pyridin-3-yl]methyl-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl-[5-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]pyrimidin-4-yl]amino]cyclohexyl]cyclopropyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 132179961
[5-methyl-2-(6-methyl-3-pyridinyl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;(5-methyl-2-pyrimidin-5-ylphenyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 145622390
6-(4-Cyclopropyl-2-fluorophenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 157084648
2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-fluoro-6-[2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide
CID 157272245
2-[2-[2-[2-(4-Cyclohexylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[4-(1-ethylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[4-(1-ethylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 157333610
(2S,4R)-N-[[2-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(1S,2S,5R)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-N-[[2-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157340211
cyclopropyl-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyrimidin-4-amine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 157534247
2-[2-[2-[2-(4-Cyclohexylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[4-(1-methylpiperidin-2-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[4-(1-methylpiperidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-(4-piperidin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 157624219
1-[2-[2-[2-[[4-(1-Methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide;1-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
CID 157625565
N-[5-[(3S)-4-acetyl-3-methylpiperazin-1-yl]-2-pyridinyl]-2-[3-cyano-4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl]acetamide;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[5-(3-oxopiperazin-1-yl)-2-pyridinyl]acetamide
CID 157687768

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The IUPAC name of cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide (CID 160877631) is cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The canonical SMILES for cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide is CC(F)(F)c1ccc(CN(c2ccnc(CC3CC34CCN(S(C)(=O)=O)CC4)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)C3)c2F)C2CC2)nc1.Cc1cc(C(F)(F)F)ccc1CN(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.O=C(C1CC1)N1CCC(CCc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1.
What is the InChIKey of cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The InChIKey is SMPLXSCNDOBJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N4O.C26H32F3N3O2S.C25H25F4N5O.C21H27F3N6O2S/c27-23-22(10-3-17-11-13-33(14-12-17)25(35)19-4-5-19)31-16-32-24(23)34(21-8-9-21)15-18-1-6-20(7-2-18)26(28,29)30;1-25(28,29)19-5-3-18(4-6-19)17-32(21-7-8-21)23-9-12-30-22(24(23)27)15-20-16-26(20)10-13-31(14-11-26)35(2,33)34;1-15-10-19(25(27,28)29)7-6-18(15)13-34(20-8-9-20)24-22(26)23(32-14-33-24)31-12-17-4-2-16(3-5-17)11-21(30)35;1-21(23,24)15-3-4-16(25-10-15)12-30(17-5-6-17)20-18(22)19(27-13-28-20)26-9-14-7-8-29(11-14)33(2,31)32/h1-2,6-7,16-17,19,21H,3-5,8-15H2;3-6,9,12,20-21H,7-8,10-11,13-17H2,1-2H3;2-7,10,14,20H,8-9,11-13H2,1H3,(H2,30,35)(H,31,32,33);3-4,10,13-14,17H,5-9,11-12H2,1-2H3,(H,26,27,28).
What are the key properties of cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?
cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 1970.22 g/mol, XLogP of 18.23, 34 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]piperidin-1-yl]methanone;N-cyclopropyl-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-2-[(6-methylsulfonyl-6-azaspiro[2.5]octan-2-yl)methyl]pyridin-4-amine;4-N-cyclopropyl-4-N-[[5-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 160877631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).