(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide

C25H22ClF2N3O4S — CID 59543749

IUPAC(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3F)CN2C(=O)C2(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C25H22ClF2N3O4S/c26-16-3-1-15(2-4-16)25(9-10-25)23(33)31-13-18(12-20(31)22(32)30-24(14-29)7-8-24)36(34,35)21-6-5-17(27)11-19(21)28/h1-6,11,18,20H,7-10,12-13H2,(H,30,32)/t18-,20+/m1/s1
InChIKeyVMEYIAKIHZVSHY-QUCCMNQESA-N
MW533.98 g/mol
LogP3.27
Rot. Bonds6

About (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 59543749) has the molecular formula C25H22ClF2N3O4S and a molecular weight of 533.98 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID59543749
Molecular FormulaC25H22ClF2N3O4S
Molecular Weight533.98 g/mol
Exact Mass533.10
IUPAC Name(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3F)CN2C(=O)C2(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C25H22ClF2N3O4S/c26-16-3-1-15(2-4-16)25(9-10-25)23(33)31-13-18(12-20(31)22(32)30-24(14-29)7-8-24)36(34,35)21-6-5-17(27)11-19(21)28/h1-6,11,18,20H,7-10,12-13H2,(H,30,32)/t18-,20+/m1/s1
InChIKeyVMEYIAKIHZVSHY-QUCCMNQESA-N
XLogP3.27
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.98
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 75600747
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543762
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide
CID 51033209
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71680051
1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 123422617
(2S,4R)-4-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543846
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 123552236
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 144576739
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 66770858
trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619433
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
(2S,4R)-4-[2-chloro-4-(4,4-difluoropiperidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543840

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 59543749) is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3F)CN2C(=O)C2(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is VMEYIAKIHZVSHY-QUCCMNQESA-N. The full InChI is InChI=1S/C25H22ClF2N3O4S/c26-16-3-1-15(2-4-16)25(9-10-25)23(33)31-13-18(12-20(31)22(32)30-24(14-29)7-8-24)36(34,35)21-6-5-17(27)11-19(21)28/h1-6,11,18,20H,7-10,12-13H2,(H,30,32)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 533.98 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).