[(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid

C25H28ClF2N5O5S — CID 90106094

IUPAC[(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@@H]3CC[C@@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)cn1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C20H22ClF2N3O3S.C5H6N2O2/c1-25-11-15(10-24-25)13-3-5-18(17(21)9-13)30(28,29)16-4-2-14(8-16)19(27)26-7-6-20(22,23)12-26;6-3-5(1-2-5)7-4(8)9/h3,5,9-11,14,16H,2,4,6-8,12H2,1H3;7H,1-2H2,(H,8,9)/t14-,16-;/m1./s1
InChIKeyZVVKBSREUBVPTF-VNYZMKMESA-N
MW584.05 g/mol
LogP3.86
Rot. Bonds5

About [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid

[(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid (PubChem CID 90106094) has the molecular formula C25H28ClF2N5O5S and a molecular weight of 584.05 g/mol. Its IUPAC name is [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid.

Molecular Properties

Compound Name[(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid
PubChem CID90106094
Molecular FormulaC25H28ClF2N5O5S
Molecular Weight584.05 g/mol
Exact Mass583.15
IUPAC Name[(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@@H]3CC[C@@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)cn1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C20H22ClF2N3O3S.C5H6N2O2/c1-25-11-15(10-24-25)13-3-5-18(17(21)9-13)30(28,29)16-4-2-14(8-16)19(27)26-7-6-20(22,23)12-26;6-3-5(1-2-5)7-4(8)9/h3,5,9-11,14,16H,2,4,6-8,12H2,1H3;7H,1-2H2,(H,8,9)/t14-,16-;/m1./s1
InChIKeyZVVKBSREUBVPTF-VNYZMKMESA-N
XLogP3.86
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.05
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid?
The IUPAC name of [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid (CID 90106094) is [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid.
What is the SMILES notation for [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid?
The canonical SMILES for [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid is Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3CC[C@@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)cn1.N#CC1(NC(=O)O)CC1.
What is the InChIKey of [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid?
The InChIKey is ZVVKBSREUBVPTF-VNYZMKMESA-N. The full InChI is InChI=1S/C20H22ClF2N3O3S.C5H6N2O2/c1-25-11-15(10-24-25)13-3-5-18(17(21)9-13)30(28,29)16-4-2-14(8-16)19(27)26-7-6-20(22,23)12-26;6-3-5(1-2-5)7-4(8)9/h3,5,9-11,14,16H,2,4,6-8,12H2,1H3;7H,1-2H2,(H,8,9)/t14-,16-;/m1./s1.
What are the key properties of [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid?
[(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid has a molecular weight of 584.05 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone;(1-cyanocyclopropyl)carbamic acid is sourced from PubChem (CID 90106094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).