N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide

C31H36FN7O3 — CID 86764250

IUPACN-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2cc(OCCN3CCN(C)CC3)ccn12
InChIInChI=1S/C31H36FN7O3/c1-21-7-8-23(22(2)34-31(41)35-25-6-4-5-24(32)18-25)17-27(21)36-30(40)28-20-33-29-19-26(9-10-39(28)29)42-16-15-38-13-11-37(3)12-14-38/h4-10,17-20,22H,11-16H2,1-3H3,(H,36,40)(H2,34,35,41)/t22-/m0/s1
InChIKeyFYXFUWIITNJDHW-QFIPXVFZSA-N
MW573.67 g/mol
LogP4.54
Rot. Bonds9

About N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide

N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 86764250) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID86764250
Molecular FormulaC31H36FN7O3
Molecular Weight573.67 g/mol
Exact Mass573.29
IUPAC NameN-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2cc(OCCN3CCN(C)CC3)ccn12
InChIInChI=1S/C31H36FN7O3/c1-21-7-8-23(22(2)34-31(41)35-25-6-4-5-24(32)18-25)17-27(21)36-30(40)28-20-33-29-19-26(9-10-39(28)29)42-16-15-38-13-11-37(3)12-14-38/h4-10,17-20,22H,11-16H2,1-3H3,(H,36,40)(H2,34,35,41)/t22-/m0/s1
InChIKeyFYXFUWIITNJDHW-QFIPXVFZSA-N
XLogP4.54
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide (CID 86764250) is N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide is Cc1ccc([C@H](C)NC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2cc(OCCN3CCN(C)CC3)ccn12.
What is the InChIKey of N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is FYXFUWIITNJDHW-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H36FN7O3/c1-21-7-8-23(22(2)34-31(41)35-25-6-4-5-24(32)18-25)17-27(21)36-30(40)28-20-33-29-19-26(9-10-39(28)29)42-16-15-38-13-11-37(3)12-14-38/h4-10,17-20,22H,11-16H2,1-3H3,(H,36,40)(H2,34,35,41)/t22-/m0/s1.
What are the key properties of N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 573.67 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 86764250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).