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

C26H27F2N5O6S — CID 66918745

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCn1cc(-c2cccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CCC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c2)cn1
InChIInChI=1S/C26H27F2N5O6S/c1-32-12-16(11-31-32)15-3-2-4-17(7-15)40(38,39)18-8-19(21(34)33-6-5-25(27,28)14-33)26(9-18,23(36)37)20-10-24(20,13-29)22(30)35/h2-4,7,11-12,18-20H,5-6,8-10,14H2,1H3,(H2,30,35)(H,36,37)/t18-,19+,20?,24?,26+/m1/s1
InChIKeyDKQWFVOZZURACG-PDOXKTIRSA-N
MW575.59 g/mol
LogP1.59
Rot. Bonds7

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

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918745) has the molecular formula C26H27F2N5O6S and a molecular weight of 575.59 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918745
Molecular FormulaC26H27F2N5O6S
Molecular Weight575.59 g/mol
Exact Mass575.17
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCn1cc(-c2cccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CCC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c2)cn1
InChIInChI=1S/C26H27F2N5O6S/c1-32-12-16(11-31-32)15-3-2-4-17(7-15)40(38,39)18-8-19(21(34)33-6-5-25(27,28)14-33)26(9-18,23(36)37)20-10-24(20,13-29)22(30)35/h2-4,7,11-12,18-20H,5-6,8-10,14H2,1H3,(H2,30,35)(H,36,37)/t18-,19+,20?,24?,26+/m1/s1
InChIKeyDKQWFVOZZURACG-PDOXKTIRSA-N
XLogP1.59
TPSA176.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)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-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918745) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid is Cn1cc(-c2cccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CCC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c2)cn1.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is DKQWFVOZZURACG-PDOXKTIRSA-N. The full InChI is InChI=1S/C26H27F2N5O6S/c1-32-12-16(11-31-32)15-3-2-4-17(7-15)40(38,39)18-8-19(21(34)33-6-5-25(27,28)14-33)26(9-18,23(36)37)20-10-24(20,13-29)22(30)35/h2-4,7,11-12,18-20H,5-6,8-10,14H2,1H3,(H2,30,35)(H,36,37)/t18-,19+,20?,24?,26+/m1/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 575.59 g/mol, XLogP of 1.59, 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-difluoropyrrolidine-1-carbonyl)-4-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).