5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

C31H31F3N6O3 — CID 171676713

IUPAC5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)N3CCc4onc(C(=O)NCc5ccnc6ccccc56)c4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H31F3N6O3/c1-38-12-14-39(15-13-38)18-22-7-6-20(16-25(22)31(32,33)34)30(42)40-11-9-27-24(19-40)28(37-43-27)29(41)36-17-21-8-10-35-26-5-3-2-4-23(21)26/h2-8,10,16H,9,11-15,17-19H2,1H3,(H,36,41)
InChIKeyYUJLKWUSSMSTKA-UHFFFAOYSA-N
MW592.62 g/mol
LogP4.12
Rot. Bonds6

About 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 171676713) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID171676713
Molecular FormulaC31H31F3N6O3
Molecular Weight592.62 g/mol
Exact Mass592.24
IUPAC Name5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)N3CCc4onc(C(=O)NCc5ccnc6ccccc56)c4C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H31F3N6O3/c1-38-12-14-39(15-13-38)18-22-7-6-20(16-25(22)31(32,33)34)30(42)40-11-9-27-24(19-40)28(37-43-27)29(41)36-17-21-8-10-35-26-5-3-2-4-23(21)26/h2-8,10,16H,9,11-15,17-19H2,1H3,(H,36,41)
InChIKeyYUJLKWUSSMSTKA-UHFFFAOYSA-N
XLogP4.12
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 171676713) is 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is CN1CCN(Cc2ccc(C(=O)N3CCc4onc(C(=O)NCc5ccnc6ccccc56)c4C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is YUJLKWUSSMSTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-38-12-14-39(15-13-38)18-22-7-6-20(16-25(22)31(32,33)34)30(42)40-11-9-27-24(19-40)28(37-43-27)29(41)36-17-21-8-10-35-26-5-3-2-4-23(21)26/h2-8,10,16H,9,11-15,17-19H2,1H3,(H,36,41).
What are the key properties of 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 592.62 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]-N-(quinolin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 171676713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).