(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

C25H24F5N5O4S — CID 59619279

IUPAC(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)[C@H](C(=O)N4CC(F)(F)C4)C3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H24F5N5O4S/c1-34-10-15(9-32-34)14-2-3-20(19(6-14)25(28,29)30)40(38,39)16-7-17(21(36)33-23(11-31)4-5-23)18(8-16)22(37)35-12-24(26,27)13-35/h2-3,6,9-10,16-18H,4-5,7-8,12-13H2,1H3,(H,33,36)/t16-,17-,18-/m1/s1
InChIKeyGKJWCNLMIIDGRK-KZNAEPCWSA-N
MW585.56 g/mol
LogP2.92
Rot. Bonds6

About (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 59619279) has the molecular formula C25H24F5N5O4S and a molecular weight of 585.56 g/mol. Its IUPAC name is (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID59619279
Molecular FormulaC25H24F5N5O4S
Molecular Weight585.56 g/mol
Exact Mass585.15
IUPAC Name(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)[C@H](C(=O)N4CC(F)(F)C4)C3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H24F5N5O4S/c1-34-10-15(9-32-34)14-2-3-20(19(6-14)25(28,29)30)40(38,39)16-7-17(21(36)33-23(11-31)4-5-23)18(8-16)22(37)35-12-24(26,27)13-35/h2-3,6,9-10,16-18H,4-5,7-8,12-13H2,1H3,(H,33,36)/t16-,17-,18-/m1/s1
InChIKeyGKJWCNLMIIDGRK-KZNAEPCWSA-N
XLogP2.92
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 59619279) is (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)[C@H](C(=O)N4CC(F)(F)C4)C3)c(C(F)(F)F)c2)cn1.
What is the InChIKey of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is GKJWCNLMIIDGRK-KZNAEPCWSA-N. The full InChI is InChI=1S/C25H24F5N5O4S/c1-34-10-15(9-32-34)14-2-3-20(19(6-14)25(28,29)30)40(38,39)16-7-17(21(36)33-23(11-31)4-5-23)18(8-16)22(37)35-12-24(26,27)13-35/h2-3,6,9-10,16-18H,4-5,7-8,12-13H2,1H3,(H,33,36)/t16-,17-,18-/m1/s1.
What are the key properties of (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 585.56 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(1-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 59619279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).