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

C26H26ClF2N5O6S — CID 66918556

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCn1nccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)N3CCC(F)(F)C3)[C@](C(=O)O)(C3CC3(C#N)C(N)=O)C2)c(Cl)c1
InChIInChI=1S/C26H26ClF2N5O6S/c1-33-18(4-6-32-33)14-2-3-19(17(27)8-14)41(39,40)15-9-16(21(35)34-7-5-25(28,29)13-34)26(10-15,23(37)38)20-11-24(20,12-30)22(31)36/h2-4,6,8,15-16,20H,5,7,9-11,13H2,1H3,(H2,31,36)(H,37,38)/t15-,16+,20?,24?,26+/m1/s1
InChIKeySFNBZWCBVVNXRH-GSBNKWQFSA-N
MW610.04 g/mol
LogP2.25
Rot. Bonds7

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

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 66918556) has the molecular formula C26H26ClF2N5O6S and a molecular weight of 610.04 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID66918556
Molecular FormulaC26H26ClF2N5O6S
Molecular Weight610.04 g/mol
Exact Mass609.13
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCn1nccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)N3CCC(F)(F)C3)[C@](C(=O)O)(C3CC3(C#N)C(N)=O)C2)c(Cl)c1
InChIInChI=1S/C26H26ClF2N5O6S/c1-33-18(4-6-32-33)14-2-3-19(17(27)8-14)41(39,40)15-9-16(21(35)34-7-5-25(28,29)13-34)26(10-15,23(37)38)20-11-24(20,12-30)22(31)36/h2-4,6,8,15-16,20H,5,7,9-11,13H2,1H3,(H2,31,36)(H,37,38)/t15-,16+,20?,24?,26+/m1/s1
InChIKeySFNBZWCBVVNXRH-GSBNKWQFSA-N
XLogP2.25
TPSA176.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.04
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 66918556) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is Cn1nccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)N3CCC(F)(F)C3)[C@](C(=O)O)(C3CC3(C#N)C(N)=O)C2)c(Cl)c1.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is SFNBZWCBVVNXRH-GSBNKWQFSA-N. The full InChI is InChI=1S/C26H26ClF2N5O6S/c1-33-18(4-6-32-33)14-2-3-19(17(27)8-14)41(39,40)15-9-16(21(35)34-7-5-25(28,29)13-34)26(10-15,23(37)38)20-11-24(20,12-30)22(31)36/h2-4,6,8,15-16,20H,5,7,9-11,13H2,1H3,(H2,31,36)(H,37,38)/t15-,16+,20?,24?,26+/m1/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 610.04 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methylpyrazol-3-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).