(1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone

C20H24F2N4O5S — CID 90106062

IUPAC(1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone
SMILESN#CC1(NC(=O)O)CC1.O=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccccn2)C1)N1CCC(F)(F)C1
InChIInChI=1S/C15H18F2N2O3S.C5H6N2O2/c16-15(17)6-8-19(10-15)14(20)11-4-5-12(9-11)23(21,22)13-3-1-2-7-18-13;6-3-5(1-2-5)7-4(8)9/h1-3,7,11-12H,4-6,8-10H2;7H,1-2H2,(H,8,9)/t11-,12-;/m1./s1
InChIKeyBGFJLCQNSDFAIT-MNMPKAIFSA-N
MW470.50 g/mol
LogP2.20
Rot. Bonds4

About (1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone

(1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone (PubChem CID 90106062) has the molecular formula C20H24F2N4O5S and a molecular weight of 470.50 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone
PubChem CID90106062
Molecular FormulaC20H24F2N4O5S
Molecular Weight470.50 g/mol
Exact Mass470.14
IUPAC Name(1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone
SMILESN#CC1(NC(=O)O)CC1.O=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccccn2)C1)N1CCC(F)(F)C1
InChIInChI=1S/C15H18F2N2O3S.C5H6N2O2/c16-15(17)6-8-19(10-15)14(20)11-4-5-12(9-11)23(21,22)13-3-1-2-7-18-13;6-3-5(1-2-5)7-4(8)9/h1-3,7,11-12H,4-6,8-10H2;7H,1-2H2,(H,8,9)/t11-,12-;/m1./s1
InChIKeyBGFJLCQNSDFAIT-MNMPKAIFSA-N
XLogP2.20
TPSA140.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone (CID 90106062) is (1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone is N#CC1(NC(=O)O)CC1.O=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccccn2)C1)N1CCC(F)(F)C1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone?
The InChIKey is BGFJLCQNSDFAIT-MNMPKAIFSA-N. The full InChI is InChI=1S/C15H18F2N2O3S.C5H6N2O2/c16-15(17)6-8-19(10-15)14(20)11-4-5-12(9-11)23(21,22)13-3-1-2-7-18-13;6-3-5(1-2-5)7-4(8)9/h1-3,7,11-12H,4-6,8-10H2;7H,1-2H2,(H,8,9)/t11-,12-;/m1./s1.
What are the key properties of (1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone?
(1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone has a molecular weight of 470.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone is sourced from PubChem (CID 90106062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).