N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide

C23H25FN4O3 — CID 144548140

IUPACN-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESO=C(Nc1cc(C2(N[C@@H]3CCCC[C@H]3CO)CO2)ccc1F)c1cnc2ccccn12
InChIInChI=1S/C23H25FN4O3/c24-17-9-8-16(23(14-31-23)27-18-6-2-1-5-15(18)13-29)11-19(17)26-22(30)20-12-25-21-7-3-4-10-28(20)21/h3-4,7-12,15,18,27,29H,1-2,5-6,13-14H2,(H,26,30)/t15-,18+,23?/m0/s1
InChIKeyURKNIARLHNBMBF-SNQDRDKTSA-N
MW424.48 g/mol
LogP3.05
Rot. Bonds6

About N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide

N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 144548140) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID144548140
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC NameN-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESO=C(Nc1cc(C2(N[C@@H]3CCCC[C@H]3CO)CO2)ccc1F)c1cnc2ccccn12
InChIInChI=1S/C23H25FN4O3/c24-17-9-8-16(23(14-31-23)27-18-6-2-1-5-15(18)13-29)11-19(17)26-22(30)20-12-25-21-7-3-4-10-28(20)21/h3-4,7-12,15,18,27,29H,1-2,5-6,13-14H2,(H,26,30)/t15-,18+,23?/m0/s1
InChIKeyURKNIARLHNBMBF-SNQDRDKTSA-N
XLogP3.05
TPSA91.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 144548140) is N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide is O=C(Nc1cc(C2(N[C@@H]3CCCC[C@H]3CO)CO2)ccc1F)c1cnc2ccccn12.
What is the InChIKey of N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is URKNIARLHNBMBF-SNQDRDKTSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-17-9-8-16(23(14-31-23)27-18-6-2-1-5-15(18)13-29)11-19(17)26-22(30)20-12-25-21-7-3-4-10-28(20)21/h3-4,7-12,15,18,27,29H,1-2,5-6,13-14H2,(H,26,30)/t15-,18+,23?/m0/s1.
What are the key properties of N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide?
N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]oxiran-2-yl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 144548140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).