2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one

C95H112F15N19O5 — CID 159935334

IUPAC2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one
SMILESCC(=O)C(CC1CCNC1=O)Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F.CC(C)(C)CC(Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F)C1CNCCO1.COc1cc(C(C)(F)F)ccc1C1CCCN1c1ncnc(NC(CC(C)(C)C)C(N)=O)c1F.Cc1ccc(CNc2nccc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)cn1
InChIInChI=1S/C25H33F4N5O.C24H32F3N5O2.C23H25F4N5O2.C23H22F4N4/c1-24(2,3)13-18(20-14-30-10-12-35-20)33-22-21(26)23(32-15-31-22)34-11-4-5-19(34)16-6-8-17(9-7-16)25(27,28)29;1-23(2,3)12-16(20(28)33)31-21-19(25)22(30-13-29-21)32-10-6-7-17(32)15-9-8-14(24(4,26)27)11-18(15)34-5;1-13(33)17(11-15-8-9-28-22(15)34)31-20-19(24)21(30-12-29-20)32-10-2-3-18(32)14-4-6-16(7-5-14)23(25,26)27;1-15-4-5-16(13-29-15)14-30-22-21(24)20(10-11-28-22)31-12-2-3-19(31)17-6-8-18(9-7-17)23(25,26)27/h6-9,15,18-20,30H,4-5,10-14H2,1-3H3,(H,31,32,33);8-9,11,13,16-17H,6-7,10,12H2,1-5H3,(H2,28,33)(H,29,30,31);4-7,12,15,17-18H,2-3,8-11H2,1H3,(H,28,34)(H,29,30,31);4-11,13,19H,2-3,12,14H2,1H3,(H,28,30)
InChIKeyOAEFDLFATHOKPB-UHFFFAOYSA-N
MW1885.04 g/mol
LogP19.73
Rot. Bonds26

About 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one

2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one (PubChem CID 159935334) has the molecular formula C95H112F15N19O5 and a molecular weight of 1885.04 g/mol. Its IUPAC name is 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one
PubChem CID159935334
Molecular FormulaC95H112F15N19O5
Molecular Weight1885.04 g/mol
Exact Mass1883.89
IUPAC Name2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one
SMILESCC(=O)C(CC1CCNC1=O)Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F.CC(C)(C)CC(Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F)C1CNCCO1.COc1cc(C(C)(F)F)ccc1C1CCCN1c1ncnc(NC(CC(C)(C)C)C(N)=O)c1F.Cc1ccc(CNc2nccc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)cn1
InChIInChI=1S/C25H33F4N5O.C24H32F3N5O2.C23H25F4N5O2.C23H22F4N4/c1-24(2,3)13-18(20-14-30-10-12-35-20)33-22-21(26)23(32-15-31-22)34-11-4-5-19(34)16-6-8-17(9-7-16)25(27,28)29;1-23(2,3)12-16(20(28)33)31-21-19(25)22(30-13-29-21)32-10-6-7-17(32)15-9-8-14(24(4,26)27)11-18(15)34-5;1-13(33)17(11-15-8-9-28-22(15)34)31-20-19(24)21(30-12-29-20)32-10-2-3-18(32)14-4-6-16(7-5-14)23(25,26)27;1-15-4-5-16(13-29-15)14-30-22-21(24)20(10-11-28-22)31-12-2-3-19(31)17-6-8-18(9-7-17)23(25,26)27/h6-9,15,18-20,30H,4-5,10-14H2,1-3H3,(H,31,32,33);8-9,11,13,16-17H,6-7,10,12H2,1-5H3,(H2,28,33)(H,29,30,31);4-7,12,15,17-18H,2-3,8-11H2,1H3,(H,28,34)(H,29,30,31);4-11,13,19H,2-3,12,14H2,1H3,(H,28,30)
InChIKeyOAEFDLFATHOKPB-UHFFFAOYSA-N
XLogP19.73
TPSA283.95 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001885.04
LogP ≤ 519.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one with MolForge

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Related Compounds

2-[[6-[3-[4-(1,1-Difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;1-[(3,4-dimethoxyphenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-b]pyridine;7-[(3,4-dimethoxyphenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate
CID 157507223
2-[[6-[2-[4-(1,1-Difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentan-1-ol;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol;3-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]-methylamino]-1,5,5-trimethylpyrrolidin-2-one;3-[[5-fluoro-6-[3-(5-methyl-2-propan-2-ylphenoxy)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one
CID 157768232
(2S)-N-[(1S)-2-[(2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-[8-(2-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(6-methyl-8-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]ethyl]propanamide
CID 157984735
4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride
CID 158249133
4-tert-butyl-2-(2-cyclohexylethyl)pyridine;6-tert-butyl-5-methyl-N-(oxan-4-yl)pyrimidin-4-amine;4-tert-butyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine;4-tert-butyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine;4-tert-butyl-6-(oxolan-3-ylmethyl)pyrimidine;6-(3-tert-butylphenoxy)hexan-2-one;4-tert-butyl-2-(2-piperidin-2-ylethyl)pyridine;4-tert-butyl-2-(2-piperidin-4-ylethyl)pyridine;4-tert-butyl-2-piperidin-4-yloxypyridine;N'-(4-tert-butyl-2-pyridinyl)-N,N'-dimethylethane-1,2-diamine;2-[2-(4-tert-butyl-2-pyridinyl)ethyl]morpholine;1-[3-[(4-tert-butyl-2-pyridinyl)methyl]pyrrolidin-1-yl]ethanone;2-[(4-tert-butyl-2-pyridinyl)oxy]-N,N-dimethylethanamine;4-tert-butyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine
CID 158344466
2-[[6-[2-[4-(1,1-Difluoroethyl)-3-fluorophenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;5-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6-[(6-methyl-3-pyridinyl)methoxy]pyrimidine;5-fluoro-4-[(6-methyl-3-pyridinyl)methoxy]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine;1-[2-[1-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]morpholin-4-yl]ethanone
CID 158373840
(2R)-N-[(1S)-2-[(2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[8-(2-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(2-methylphenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]ethyl]butanamide
CID 158579046
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 158678537
(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 158718900
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methoxyoxan-4-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-amine;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethyloxolane-2-carboxamide;1-[6-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol
CID 159058206
2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one
CID 159083044
4-tert-butyl-2-(oxan-4-ylmethyl)pyridine;4-tert-butyl-6-(oxan-4-ylmethyl)pyrimidine;3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-propan-2-ylpyrrolidine;1-[3-(4-tert-butylphenoxy)pyrrolidin-1-yl]ethanone;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;2-[(3-tert-butylphenyl)methyl-methylamino]acetamide;4-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]-N,N-dimethylbutanamide;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(2-pyridin-2-ylethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine
CID 159669560

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one?
The IUPAC name of 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one (CID 159935334) is 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one.
What is the SMILES notation for 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one?
The canonical SMILES for 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one is CC(=O)C(CC1CCNC1=O)Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F.CC(C)(C)CC(Nc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F)C1CNCCO1.COc1cc(C(C)(F)F)ccc1C1CCCN1c1ncnc(NC(CC(C)(C)C)C(N)=O)c1F.Cc1ccc(CNc2nccc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)cn1.
What is the InChIKey of 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one?
The InChIKey is OAEFDLFATHOKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F4N5O.C24H32F3N5O2.C23H25F4N5O2.C23H22F4N4/c1-24(2,3)13-18(20-14-30-10-12-35-20)33-22-21(26)23(32-15-31-22)34-11-4-5-19(34)16-6-8-17(9-7-16)25(27,28)29;1-23(2,3)12-16(20(28)33)31-21-19(25)22(30-13-29-21)32-10-6-7-17(32)15-9-8-14(24(4,26)27)11-18(15)34-5;1-13(33)17(11-15-8-9-28-22(15)34)31-20-19(24)21(30-12-29-20)32-10-2-3-18(32)14-4-6-16(7-5-14)23(25,26)27;1-15-4-5-16(13-29-15)14-30-22-21(24)20(10-11-28-22)31-12-2-3-19(31)17-6-8-18(9-7-17)23(25,26)27/h6-9,15,18-20,30H,4-5,10-14H2,1-3H3,(H,31,32,33);8-9,11,13,16-17H,6-7,10,12H2,1-5H3,(H2,28,33)(H,29,30,31);4-7,12,15,17-18H,2-3,8-11H2,1H3,(H,28,34)(H,29,30,31);4-11,13,19H,2-3,12,14H2,1H3,(H,28,30).
What are the key properties of 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one?
2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one has a molecular weight of 1885.04 g/mol, XLogP of 19.73, 26 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[4-(1,1-difluoroethyl)-2-methoxyphenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;N-(3,3-dimethyl-1-morpholin-2-ylbutyl)-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridin-2-amine;3-[2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-oxobutyl]pyrrolidin-2-one is sourced from PubChem (CID 159935334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).