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

C55H42F10N12O3S — CID 161173905

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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite
SMILESCSF.O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2)CC1(F)F.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
InChIInChI=1S/3C18H13F3N4O.CH3FS/c3*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;1-3-2/h3*1-10H,11H2,(H,23,24,26);1H3/t2*17-;;/m10../s1
InChIKeyURNWSXJVPSUIAY-LEFSJLFRSA-N
MW1141.07 g/mol
LogP11.20
Rot. Bonds12

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

(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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite (PubChem CID 161173905) has the molecular formula C55H42F10N12O3S and a molecular weight of 1141.07 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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite.

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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite
PubChem CID161173905
Molecular FormulaC55H42F10N12O3S
Molecular Weight1141.07 g/mol
Exact Mass1140.31
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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite
SMILESCSF.O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2)CC1(F)F.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
InChIInChI=1S/3C18H13F3N4O.CH3FS/c3*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;1-3-2/h3*1-10H,11H2,(H,23,24,26);1H3/t2*17-;;/m10../s1
InChIKeyURNWSXJVPSUIAY-LEFSJLFRSA-N
XLogP11.20
TPSA179.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.07
LogP ≤ 511.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite with MolForge

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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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite?
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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite (CID 161173905) 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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite.
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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite?
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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite is CSF.O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2)CC1(F)F.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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite?
The InChIKey is URNWSXJVPSUIAY-LEFSJLFRSA-N. The full InChI is InChI=1S/3C18H13F3N4O.CH3FS/c3*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;1-3-2/h3*1-10H,11H2,(H,23,24,26);1H3/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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite?
(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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite has a molecular weight of 1141.07 g/mol, XLogP of 11.20, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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;2,2-difluoro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite is sourced from PubChem (CID 161173905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).