1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid

C38H35F3N8O4 — CID 174187524

IUPAC1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)N(C(=O)c3cnc5ccccn35)CC4)cc(C(F)(F)F)c2)CC1.O=C(O)c1cnc2ccccn12
InChIInChI=1S/C30H29F3N6O2.C8H6N2O2/c1-36-10-12-37(13-11-36)19-20-14-23(30(31,32)33)17-24(15-20)35-28(40)22-6-5-21-7-9-39(25(21)16-22)29(41)26-18-34-27-4-2-3-8-38(26)27;11-8(12)6-5-9-7-3-1-2-4-10(6)7/h2-6,8,14-18H,7,9-13,19H2,1H3,(H,35,40);1-5H,(H,11,12)
InChIKeyGDKBNXWXXOXUOX-UHFFFAOYSA-N
MW724.74 g/mol
LogP5.59
Rot. Bonds6

About 1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid

1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 174187524) has the molecular formula C38H35F3N8O4 and a molecular weight of 724.74 g/mol. Its IUPAC name is 1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID174187524
Molecular FormulaC38H35F3N8O4
Molecular Weight724.74 g/mol
Exact Mass724.27
IUPAC Name1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)N(C(=O)c3cnc5ccccn35)CC4)cc(C(F)(F)F)c2)CC1.O=C(O)c1cnc2ccccn12
InChIInChI=1S/C30H29F3N6O2.C8H6N2O2/c1-36-10-12-37(13-11-36)19-20-14-23(30(31,32)33)17-24(15-20)35-28(40)22-6-5-21-7-9-39(25(21)16-22)29(41)26-18-34-27-4-2-3-8-38(26)27;11-8(12)6-5-9-7-3-1-2-4-10(6)7/h2-6,8,14-18H,7,9-13,19H2,1H3,(H,35,40);1-5H,(H,11,12)
InChIKeyGDKBNXWXXOXUOX-UHFFFAOYSA-N
XLogP5.59
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.74
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid (CID 174187524) is 1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid is CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)N(C(=O)c3cnc5ccccn35)CC4)cc(C(F)(F)F)c2)CC1.O=C(O)c1cnc2ccccn12.
What is the InChIKey of 1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is GDKBNXWXXOXUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2.C8H6N2O2/c1-36-10-12-37(13-11-36)19-20-14-23(30(31,32)33)17-24(15-20)35-28(40)22-6-5-21-7-9-39(25(21)16-22)29(41)26-18-34-27-4-2-3-8-38(26)27;11-8(12)6-5-9-7-3-1-2-4-10(6)7/h2-6,8,14-18H,7,9-13,19H2,1H3,(H,35,40);1-5H,(H,11,12).
What are the key properties of 1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid?
1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 724.74 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazo[1,2-a]pyridine-3-carbonyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-6-carboxamide;imidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 174187524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).