(1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide

C36H26F6N8O2 — CID 161461278

IUPAC(1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@@]1(c2ccccc2)CC1(F)F.O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@]1(c2ccccc2)CC1(F)F
InChIInChI=1S/2C18H13F3N4O/c2*19-14-10-13(6-8-22-14)25-9-7-15(24-25)23-16(26)17(11-18(17,20)21)12-4-2-1-3-5-12/h2*1-10H,11H2,(H,23,24,26)/t2*17-/m10/s1
InChIKeyWBVPZECCJAPMHC-QAOGLABXSA-N
MW716.65 g/mol
LogP6.64
Rot. Bonds8

About (1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide

(1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 161461278) has the molecular formula C36H26F6N8O2 and a molecular weight of 716.65 g/mol. Its IUPAC name is (1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide
PubChem CID161461278
Molecular FormulaC36H26F6N8O2
Molecular Weight716.65 g/mol
Exact Mass716.21
IUPAC Name(1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@@]1(c2ccccc2)CC1(F)F.O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@]1(c2ccccc2)CC1(F)F
InChIInChI=1S/2C18H13F3N4O/c2*19-14-10-13(6-8-22-14)25-9-7-15(24-25)23-16(26)17(11-18(17,20)21)12-4-2-1-3-5-12/h2*1-10H,11H2,(H,23,24,26)/t2*17-/m10/s1
InChIKeyWBVPZECCJAPMHC-QAOGLABXSA-N
XLogP6.64
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.65
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide (CID 161461278) is (1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide is O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@@]1(c2ccccc2)CC1(F)F.O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@]1(c2ccccc2)CC1(F)F.
What is the InChIKey of (1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is WBVPZECCJAPMHC-QAOGLABXSA-N. The full InChI is InChI=1S/2C18H13F3N4O/c2*19-14-10-13(6-8-22-14)25-9-7-15(24-25)23-16(26)17(11-18(17,20)21)12-4-2-1-3-5-12/h2*1-10H,11H2,(H,23,24,26)/t2*17-/m10/s1.
What are the key properties of (1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide?
(1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 716.65 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 161461278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).