(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide

C25H26ClF2N5O4S — CID 59619294

IUPAC(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)[C@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)cn1
InChIInChI=1S/C25H26ClF2N5O4S/c1-32-12-16(11-30-32)15-2-3-21(20(26)8-15)38(36,37)17-9-18(22(34)31-24(13-29)4-5-24)19(10-17)23(35)33-7-6-25(27,28)14-33/h2-3,8,11-12,17-19H,4-7,9-10,14H2,1H3,(H,31,34)/t17-,18-,19-/m1/s1
InChIKeyHCPFPCCEVCXWAI-GUDVDZBRSA-N
MW566.03 g/mol
LogP2.95
Rot. Bonds6

About (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide

(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide (PubChem CID 59619294) has the molecular formula C25H26ClF2N5O4S and a molecular weight of 566.03 g/mol. Its IUPAC name is (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide
PubChem CID59619294
Molecular FormulaC25H26ClF2N5O4S
Molecular Weight566.03 g/mol
Exact Mass565.14
IUPAC Name(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)[C@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)cn1
InChIInChI=1S/C25H26ClF2N5O4S/c1-32-12-16(11-30-32)15-2-3-21(20(26)8-15)38(36,37)17-9-18(22(34)31-24(13-29)4-5-24)19(10-17)23(35)33-7-6-25(27,28)14-33/h2-3,8,11-12,17-19H,4-7,9-10,14H2,1H3,(H,31,34)/t17-,18-,19-/m1/s1
InChIKeyHCPFPCCEVCXWAI-GUDVDZBRSA-N
XLogP2.95
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.03
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide (CID 59619294) is (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide is Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)[C@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)cn1.
What is the InChIKey of (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide?
The InChIKey is HCPFPCCEVCXWAI-GUDVDZBRSA-N. The full InChI is InChI=1S/C25H26ClF2N5O4S/c1-32-12-16(11-30-32)15-2-3-21(20(26)8-15)38(36,37)17-9-18(22(34)31-24(13-29)4-5-24)19(10-17)23(35)33-7-6-25(27,28)14-33/h2-3,8,11-12,17-19H,4-7,9-10,14H2,1H3,(H,31,34)/t17-,18-,19-/m1/s1.
What are the key properties of (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide?
(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide has a molecular weight of 566.03 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 59619294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).