(E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile

C23H12F4N4O — CID 5330626

IUPAC(E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile
SMILESN#C/C=C(\c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1)c1c(F)cccc1F
InChIInChI=1S/C23H12F4N4O/c24-14-3-1-4-15(25)19(14)13(9-10-28)12-7-8-18-30-23(29)21(31(18)11-12)22(32)20-16(26)5-2-6-17(20)27/h1-9,11H,29H2/b13-9+
InChIKeyCRXBYOWJISXKAI-UKTHLTGXSA-N
MW436.37 g/mol
LogP4.66
Rot. Bonds4

About (E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile

(E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile (PubChem CID 5330626) has the molecular formula C23H12F4N4O and a molecular weight of 436.37 g/mol. Its IUPAC name is (E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile
PubChem CID5330626
Molecular FormulaC23H12F4N4O
Molecular Weight436.37 g/mol
Exact Mass436.09
IUPAC Name(E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile
SMILESN#C/C=C(\c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1)c1c(F)cccc1F
InChIInChI=1S/C23H12F4N4O/c24-14-3-1-4-15(25)19(14)13(9-10-28)12-7-8-18-30-23(29)21(31(18)11-12)22(32)20-16(26)5-2-6-17(20)27/h1-9,11H,29H2/b13-9+
InChIKeyCRXBYOWJISXKAI-UKTHLTGXSA-N
XLogP4.66
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile (CID 5330626) is (E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile is N#C/C=C(\c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1)c1c(F)cccc1F.
What is the InChIKey of (E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile?
The InChIKey is CRXBYOWJISXKAI-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H12F4N4O/c24-14-3-1-4-15(25)19(14)13(9-10-28)12-7-8-18-30-23(29)21(31(18)11-12)22(32)20-16(26)5-2-6-17(20)27/h1-9,11H,29H2/b13-9+.
What are the key properties of (E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile?
(E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile has a molecular weight of 436.37 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-amino-3-(2,6-difluorobenzoyl)imidazo[1,2-a]pyridin-6-yl]-3-(2,6-difluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 5330626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).