N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide

C28H30FN5O — CID 23741416

IUPACN-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide
SMILESNCc1cccc(CNC(=O)c2cccn3c(NC4CCCCC4)c(-c4ccc(F)cc4)nc23)c1
InChIInChI=1S/C28H30FN5O/c29-22-13-11-21(12-14-22)25-27(32-23-8-2-1-3-9-23)34-15-5-10-24(26(34)33-25)28(35)31-18-20-7-4-6-19(16-20)17-30/h4-7,10-16,23,32H,1-3,8-9,17-18,30H2,(H,31,35)
InChIKeyGIOCJRCSENMTOQ-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.27
Rot. Bonds7

About N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide (PubChem CID 23741416) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide
PubChem CID23741416
Molecular FormulaC28H30FN5O
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide
SMILESNCc1cccc(CNC(=O)c2cccn3c(NC4CCCCC4)c(-c4ccc(F)cc4)nc23)c1
InChIInChI=1S/C28H30FN5O/c29-22-13-11-21(12-14-22)25-27(32-23-8-2-1-3-9-23)34-15-5-10-24(26(34)33-25)28(35)31-18-20-7-4-6-19(16-20)17-30/h4-7,10-16,23,32H,1-3,8-9,17-18,30H2,(H,31,35)
InChIKeyGIOCJRCSENMTOQ-UHFFFAOYSA-N
XLogP5.27
TPSA84.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide (CID 23741416) is N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide is NCc1cccc(CNC(=O)c2cccn3c(NC4CCCCC4)c(-c4ccc(F)cc4)nc23)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide?
The InChIKey is GIOCJRCSENMTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O/c29-22-13-11-21(12-14-22)25-27(32-23-8-2-1-3-9-23)34-15-5-10-24(26(34)33-25)28(35)31-18-20-7-4-6-19(16-20)17-30/h4-7,10-16,23,32H,1-3,8-9,17-18,30H2,(H,31,35).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 23741416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).