(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C26H24F5N5O6S — CID 66918463

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCn1nccc1-c1ccc(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(C(F)(F)F)c1
InChIInChI=1S/C26H24F5N5O6S/c1-35-17(4-5-34-35)13-2-3-18(15(6-13)26(29,30)31)43(41,42)14-7-16(20(37)36-11-24(27,28)12-36)25(8-14,22(39)40)19-9-23(19,10-32)21(33)38/h2-6,14,16,19H,7-9,11-12H2,1H3,(H2,33,38)(H,39,40)/t14-,16+,19?,23?,25+/m1/s1
InChIKeyCHLDCZZMBDSLOI-COVSEJQPSA-N
MW629.56 g/mol
LogP2.22
Rot. Bonds7

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

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918463) has the molecular formula C26H24F5N5O6S and a molecular weight of 629.56 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918463
Molecular FormulaC26H24F5N5O6S
Molecular Weight629.56 g/mol
Exact Mass629.14
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCn1nccc1-c1ccc(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(C(F)(F)F)c1
InChIInChI=1S/C26H24F5N5O6S/c1-35-17(4-5-34-35)13-2-3-18(15(6-13)26(29,30)31)43(41,42)14-7-16(20(37)36-11-24(27,28)12-36)25(8-14,22(39)40)19-9-23(19,10-32)21(33)38/h2-6,14,16,19H,7-9,11-12H2,1H3,(H2,33,38)(H,39,40)/t14-,16+,19?,23?,25+/m1/s1
InChIKeyCHLDCZZMBDSLOI-COVSEJQPSA-N
XLogP2.22
TPSA176.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.56
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-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)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918463) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is Cn1nccc1-c1ccc(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(C(F)(F)F)c1.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is CHLDCZZMBDSLOI-COVSEJQPSA-N. The full InChI is InChI=1S/C26H24F5N5O6S/c1-35-17(4-5-34-35)13-2-3-18(15(6-13)26(29,30)31)43(41,42)14-7-16(20(37)36-11-24(27,28)12-36)25(8-14,22(39)40)19-9-23(19,10-32)21(33)38/h2-6,14,16,19H,7-9,11-12H2,1H3,(H2,33,38)(H,39,40)/t14-,16+,19?,23?,25+/m1/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 629.56 g/mol, XLogP of 2.22, 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)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).