(3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide

C129H146F4N18O16S3 — CID 159799819

IUPAC(3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide
SMILESC.CC(=O)CCc1ccc(-c2ccc(F)cc2)n1NC(N)=O.CC(C)[C@@H](NC(=O)CC(=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1cccs1.CC(F)(F)c1cccc(C(=O)[C@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)c1.CCCCc1ccc(N2C[C@@H](C(=O)Nc3ccc(F)c(N4CCS(=O)(=O)CC4)c3)CC2=O)cc1.COc1ccc(-c2ccc(CCC(=O)NCc3cccc(CS(C)(=O)=O)c3)o2)cc1.Cc1cccc([C@H]2CCN(C(=O)CCCn3ccnc3C)C2)c1
InChIInChI=1S/C25H30FN3O4S.C25H26N4O2S.C23H25NO5S.C21H20F2N4O2.C19H25N3O.C15H16FN3O2.CH4/c1-2-3-4-18-5-8-21(9-6-18)29-17-19(15-24(29)30)25(31)27-20-7-10-22(26)23(16-20)28-11-13-34(32,33)14-12-28;1-18(2)24(22-11-8-14-32-22)27-23(31)16-21(30)15-19-17-26-29(20-9-4-3-5-10-20)25(19)28-12-6-7-13-28;1-28-20-8-6-19(7-9-20)22-12-10-21(29-22)11-13-23(25)24-15-17-4-3-5-18(14-17)16-30(2,26)27;1-21(22,23)16-7-2-5-14(11-16)19(28)15-6-3-9-26(13-15)20(29)17-12-18-24-8-4-10-27(18)25-17;1-15-5-3-6-17(13-15)18-8-11-22(14-18)19(23)7-4-10-21-12-9-20-16(21)2;1-10(20)2-7-13-8-9-14(19(13)18-15(17)21)11-3-5-12(16)6-4-11;/h5-10,16,19H,2-4,11-15,17H2,1H3,(H,27,31);3-14,17-18,24H,15-16H2,1-2H3,(H,27,31);3-10,12,14H,11,13,15-16H2,1-2H3,(H,24,25);2,4-5,7-8,10-12,15H,3,6,9,13H2,1H3;3,5-6,9,12-13,18H,4,7-8,10-11,14H2,1-2H3;3-6,8-9H,2,7H2,1H3,(H3,17,18,21);1H4/t19-;24-;;15-;18-;;/m01.00../s1
InChIKeyNJQKCVCETFCIQN-VPAPTTMYSA-N
MW2376.89 g/mol
LogP21.83
Rot. Bonds39

About (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide

(3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide (PubChem CID 159799819) has the molecular formula C129H146F4N18O16S3 and a molecular weight of 2376.89 g/mol. Its IUPAC name is (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide.

Molecular Properties

Compound Name(3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide
PubChem CID159799819
Molecular FormulaC129H146F4N18O16S3
Molecular Weight2376.89 g/mol
Exact Mass2375.03
IUPAC Name(3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide
SMILESC.CC(=O)CCc1ccc(-c2ccc(F)cc2)n1NC(N)=O.CC(C)[C@@H](NC(=O)CC(=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1cccs1.CC(F)(F)c1cccc(C(=O)[C@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)c1.CCCCc1ccc(N2C[C@@H](C(=O)Nc3ccc(F)c(N4CCS(=O)(=O)CC4)c3)CC2=O)cc1.COc1ccc(-c2ccc(CCC(=O)NCc3cccc(CS(C)(=O)=O)c3)o2)cc1.Cc1cccc([C@H]2CCN(C(=O)CCCn3ccnc3C)C2)c1
InChIInChI=1S/C25H30FN3O4S.C25H26N4O2S.C23H25NO5S.C21H20F2N4O2.C19H25N3O.C15H16FN3O2.CH4/c1-2-3-4-18-5-8-21(9-6-18)29-17-19(15-24(29)30)25(31)27-20-7-10-22(26)23(16-20)28-11-13-34(32,33)14-12-28;1-18(2)24(22-11-8-14-32-22)27-23(31)16-21(30)15-19-17-26-29(20-9-4-3-5-10-20)25(19)28-12-6-7-13-28;1-28-20-8-6-19(7-9-20)22-12-10-21(29-22)11-13-23(25)24-15-17-4-3-5-18(14-17)16-30(2,26)27;1-21(22,23)16-7-2-5-14(11-16)19(28)15-6-3-9-26(13-15)20(29)17-12-18-24-8-4-10-27(18)25-17;1-15-5-3-6-17(13-15)18-8-11-22(14-18)19(23)7-4-10-21-12-9-20-16(21)2;1-10(20)2-7-13-8-9-14(19(13)18-15(17)21)11-3-5-12(16)6-4-11;/h5-10,16,19H,2-4,11-15,17H2,1H3,(H,27,31);3-14,17-18,24H,15-16H2,1-2H3,(H,27,31);3-10,12,14H,11,13,15-16H2,1-2H3,(H,24,25);2,4-5,7-8,10-12,15H,3,6,9,13H2,1H3;3,5-6,9,12-13,18H,4,7-8,10-11,14H2,1-2H3;3-6,8-9H,2,7H2,1H3,(H3,17,18,21);1H4/t19-;24-;;15-;18-;;/m01.00../s1
InChIKeyNJQKCVCETFCIQN-VPAPTTMYSA-N
XLogP21.83
TPSA424.14 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds39
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002376.89
LogP ≤ 521.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide with MolForge

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Related Compounds

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine;N,N-dimethyl-5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide;5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]pentanamide
CID 158286996
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;[3-(1,1-difluoroethyl)phenyl]-[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 158356099
N-[[3-[5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide;N-[[3-[5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide;N-[[3-[5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide;N-[[3-[5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-1-methylimidazole-2-carboxamide;N-[[3-[5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[3-[[(4,5-dimethylthiophene-2-carbonyl)amino]methyl]phenyl]furan-2-carboxamide
CID 158772638
(3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide
CID 159045756
(3R)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;3-[1-(carbamoylamino)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid;1-[3-(4-fluorophenyl)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine;1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(sulfamoylamino)phenyl]methyl]propanamide;[(3R)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 159128693
(3R)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;3-[1-(carbamoylamino)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid;5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-imidazol-1-ylethyl)-N-methylpyridin-2-amine;N-[[3-(methanesulfonamido)phenyl]methyl]-3-[5-(4-methoxyphenyl)furan-2-yl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;1-[3-(4-methylphenyl)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine;3-(1-methylpyrazol-4-yl)-1-[(3S)-3-[1-[3-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]propan-1-one
CID 161607695

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide?
The IUPAC name of (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide (CID 159799819) is (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide.
What is the SMILES notation for (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide?
The canonical SMILES for (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide is C.CC(=O)CCc1ccc(-c2ccc(F)cc2)n1NC(N)=O.CC(C)[C@@H](NC(=O)CC(=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1cccs1.CC(F)(F)c1cccc(C(=O)[C@H]2CCCN(C(=O)c3cc4ncccn4n3)C2)c1.CCCCc1ccc(N2C[C@@H](C(=O)Nc3ccc(F)c(N4CCS(=O)(=O)CC4)c3)CC2=O)cc1.COc1ccc(-c2ccc(CCC(=O)NCc3cccc(CS(C)(=O)=O)c3)o2)cc1.Cc1cccc([C@H]2CCN(C(=O)CCCn3ccnc3C)C2)c1.
What is the InChIKey of (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide?
The InChIKey is NJQKCVCETFCIQN-VPAPTTMYSA-N. The full InChI is InChI=1S/C25H30FN3O4S.C25H26N4O2S.C23H25NO5S.C21H20F2N4O2.C19H25N3O.C15H16FN3O2.CH4/c1-2-3-4-18-5-8-21(9-6-18)29-17-19(15-24(29)30)25(31)27-20-7-10-22(26)23(16-20)28-11-13-34(32,33)14-12-28;1-18(2)24(22-11-8-14-32-22)27-23(31)16-21(30)15-19-17-26-29(20-9-4-3-5-10-20)25(19)28-12-6-7-13-28;1-28-20-8-6-19(7-9-20)22-12-10-21(29-22)11-13-23(25)24-15-17-4-3-5-18(14-17)16-30(2,26)27;1-21(22,23)16-7-2-5-14(11-16)19(28)15-6-3-9-26(13-15)20(29)17-12-18-24-8-4-10-27(18)25-17;1-15-5-3-6-17(13-15)18-8-11-22(14-18)19(23)7-4-10-21-12-9-20-16(21)2;1-10(20)2-7-13-8-9-14(19(13)18-15(17)21)11-3-5-12(16)6-4-11;/h5-10,16,19H,2-4,11-15,17H2,1H3,(H,27,31);3-14,17-18,24H,15-16H2,1-2H3,(H,27,31);3-10,12,14H,11,13,15-16H2,1-2H3,(H,24,25);2,4-5,7-8,10-12,15H,3,6,9,13H2,1H3;3,5-6,9,12-13,18H,4,7-8,10-11,14H2,1-2H3;3-6,8-9H,2,7H2,1H3,(H3,17,18,21);1H4/t19-;24-;;15-;18-;;/m01.00../s1.
What are the key properties of (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide?
(3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide has a molecular weight of 2376.89 g/mol, XLogP of 21.83, 39 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-butylphenyl)-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluorophenyl]-5-oxopyrrolidine-3-carboxamide;[3-(1,1-difluoroethyl)phenyl]-[(3S)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]methanone;[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea;methane;3-[5-(4-methoxyphenyl)furan-2-yl]-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;4-(2-methylimidazol-1-yl)-1-[(3R)-3-(3-methylphenyl)pyrrolidin-1-yl]butan-1-one;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-oxo-4-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)butanamide is sourced from PubChem (CID 159799819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).