(2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide

C22H21FN4O — CID 134596075

IUPAC(2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide
SMILESO=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@]1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C22H21FN4O/c23-18-14-17(8-12-24-18)27-13-9-19(26-27)25-20(28)22(16-6-2-1-3-7-16)15-21(22)10-4-5-11-21/h1-3,6-9,12-14H,4-5,10-11,15H2,(H,25,26,28)/t22-/m1/s1
InChIKeyBAZSOSMTAKNBHT-JOCHJYFZSA-N
MW376.44 g/mol
LogP4.25
Rot. Bonds4

About (2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide

(2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide (PubChem CID 134596075) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is (2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide
PubChem CID134596075
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name(2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide
SMILESO=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@]1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C22H21FN4O/c23-18-14-17(8-12-24-18)27-13-9-19(26-27)25-20(28)22(16-6-2-1-3-7-16)15-21(22)10-4-5-11-21/h1-3,6-9,12-14H,4-5,10-11,15H2,(H,25,26,28)/t22-/m1/s1
InChIKeyBAZSOSMTAKNBHT-JOCHJYFZSA-N
XLogP4.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide (CID 134596075) is (2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide is O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@]1(c2ccccc2)CC12CCCC2.
What is the InChIKey of (2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide?
The InChIKey is BAZSOSMTAKNBHT-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21FN4O/c23-18-14-17(8-12-24-18)27-13-9-19(26-27)25-20(28)22(16-6-2-1-3-7-16)15-21(22)10-4-5-11-21/h1-3,6-9,12-14H,4-5,10-11,15H2,(H,25,26,28)/t22-/m1/s1.
What are the key properties of (2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide?
(2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 134596075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).