N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C29H21F4N5O2 — CID 129051211

IUPACN-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESC=C(OCC)c1ccn2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c(-c3ccccc3)nc2c1
InChIInChI=1S/C29H21F4N5O2/c1-3-40-17(2)19-10-13-38-24(14-19)36-25(18-8-5-4-6-9-18)27(38)37-28(39)21-15-20(26-34-11-7-12-35-26)22(16-23(21)30)29(31,32)33/h4-16H,2-3H2,1H3,(H,37,39)
InChIKeyICNGAECJXKEWLQ-UHFFFAOYSA-N
MW547.51 g/mol
LogP6.88
Rot. Bonds7

About N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 129051211) has the molecular formula C29H21F4N5O2 and a molecular weight of 547.51 g/mol. Its IUPAC name is N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID129051211
Molecular FormulaC29H21F4N5O2
Molecular Weight547.51 g/mol
Exact Mass547.16
IUPAC NameN-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESC=C(OCC)c1ccn2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c(-c3ccccc3)nc2c1
InChIInChI=1S/C29H21F4N5O2/c1-3-40-17(2)19-10-13-38-24(14-19)36-25(18-8-5-4-6-9-18)27(38)37-28(39)21-15-20(26-34-11-7-12-35-26)22(16-23(21)30)29(31,32)33/h4-16H,2-3H2,1H3,(H,37,39)
InChIKeyICNGAECJXKEWLQ-UHFFFAOYSA-N
XLogP6.88
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 129051211) is N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is C=C(OCC)c1ccn2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c(-c3ccccc3)nc2c1.
What is the InChIKey of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is ICNGAECJXKEWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N5O2/c1-3-40-17(2)19-10-13-38-24(14-19)36-25(18-8-5-4-6-9-18)27(38)37-28(39)21-15-20(26-34-11-7-12-35-26)22(16-23(21)30)29(31,32)33/h4-16H,2-3H2,1H3,(H,37,39).
What are the key properties of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 547.51 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129051211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).