(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

C29H32Cl2N6O4S — CID 59543846

IUPAC(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
SMILESCN1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ccc(Cl)nc5)CC4)C3)c(Cl)c2)CC1
InChIInChI=1S/C29H32Cl2N6O4S/c1-35-10-12-36(13-11-35)20-3-4-24(22(30)14-20)42(40,41)21-15-23(26(38)34-28(18-32)6-7-28)37(17-21)27(39)29(8-9-29)19-2-5-25(31)33-16-19/h2-5,14,16,21,23H,6-13,15,17H2,1H3,(H,34,38)/t21-,23+/m1/s1
InChIKeyHTVWUBQYZAUFMA-GGAORHGYSA-N
MW631.59 g/mol
LogP2.79
Rot. Bonds7

About (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

(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 (PubChem CID 59543846) has the molecular formula C29H32Cl2N6O4S and a molecular weight of 631.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59543846
Molecular FormulaC29H32Cl2N6O4S
Molecular Weight631.59 g/mol
Exact Mass630.16
IUPAC Name(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
SMILESCN1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ccc(Cl)nc5)CC4)C3)c(Cl)c2)CC1
InChIInChI=1S/C29H32Cl2N6O4S/c1-35-10-12-36(13-11-35)20-3-4-24(22(30)14-20)42(40,41)21-15-23(26(38)34-28(18-32)6-7-28)37(17-21)27(39)29(8-9-29)19-2-5-25(31)33-16-19/h2-5,14,16,21,23H,6-13,15,17H2,1H3,(H,34,38)/t21-,23+/m1/s1
InChIKeyHTVWUBQYZAUFMA-GGAORHGYSA-N
XLogP2.79
TPSA126.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.59
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 87476588
(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-chloro-4-(4,4-difluoropiperidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543840
(2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543563
tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543713
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 59543749
1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 75600747
1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 123422617
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-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide
CID 51033209
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 66770858

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ccc(Cl)nc5)CC4)C3)c(Cl)c2)CC1.
What is the InChIKey of (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?
The InChIKey is HTVWUBQYZAUFMA-GGAORHGYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O4S/c1-35-10-12-36(13-11-35)20-3-4-24(22(30)14-20)42(40,41)21-15-23(26(38)34-28(18-32)6-7-28)37(17-21)27(39)29(8-9-29)19-2-5-25(31)33-16-19/h2-5,14,16,21,23H,6-13,15,17H2,1H3,(H,34,38)/t21-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 631.59 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59543846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).