(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid

C24H23ClF5N3O7S — CID 87204723

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)N3CC(F)(F)C3)[C@](C(=O)O)(C3CC3(C#N)C(N)=O)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C24H23ClF5N3O7S/c1-11(24(28,29)30)40-12-2-3-16(15(25)4-12)41(38,39)13-5-14(18(34)33-9-22(26,27)10-33)23(6-13,20(36)37)17-7-21(17,8-31)19(32)35/h2-4,11,13-14,17H,5-7,9-10H2,1H3,(H2,32,35)(H,36,37)/t11-,13+,14-,17?,21?,23-/m0/s1
InChIKeyNZBWFRQQWVAMGB-XFDCAVMQSA-N
MW627.97 g/mol
LogP2.79
Rot. Bonds8

About (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 87204723) has the molecular formula C24H23ClF5N3O7S and a molecular weight of 627.97 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID87204723
Molecular FormulaC24H23ClF5N3O7S
Molecular Weight627.97 g/mol
Exact Mass627.09
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)N3CC(F)(F)C3)[C@](C(=O)O)(C3CC3(C#N)C(N)=O)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C24H23ClF5N3O7S/c1-11(24(28,29)30)40-12-2-3-16(15(25)4-12)41(38,39)13-5-14(18(34)33-9-22(26,27)10-33)23(6-13,20(36)37)17-7-21(17,8-31)19(32)35/h2-4,11,13-14,17H,5-7,9-10H2,1H3,(H2,32,35)(H,36,37)/t11-,13+,14-,17?,21?,23-/m0/s1
InChIKeyNZBWFRQQWVAMGB-XFDCAVMQSA-N
XLogP2.79
TPSA167.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.97
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 87204723) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid is C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)N3CC(F)(F)C3)[C@](C(=O)O)(C3CC3(C#N)C(N)=O)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is NZBWFRQQWVAMGB-XFDCAVMQSA-N. The full InChI is InChI=1S/C24H23ClF5N3O7S/c1-11(24(28,29)30)40-12-2-3-16(15(25)4-12)41(38,39)13-5-14(18(34)33-9-22(26,27)10-33)23(6-13,20(36)37)17-7-21(17,8-31)19(32)35/h2-4,11,13-14,17H,5-7,9-10H2,1H3,(H2,32,35)(H,36,37)/t11-,13+,14-,17?,21?,23-/m0/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 627.97 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 87204723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).