2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

C31H27FN4O3 — CID 70653401

IUPAC2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cc2nccc(Cc3ccc(Nc4ncccc4C(=O)NCc4ccc(F)cc4)cc3)c2cc1OC
InChIInChI=1S/C31H27FN4O3/c1-38-28-17-26-22(13-15-33-27(26)18-29(28)39-2)16-20-7-11-24(12-8-20)36-30-25(4-3-14-34-30)31(37)35-19-21-5-9-23(32)10-6-21/h3-15,17-18H,16,19H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyNVEYIQORGJNRFU-UHFFFAOYSA-N
MW522.58 g/mol
LogP6.05
Rot. Bonds9

About 2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 70653401) has the molecular formula C31H27FN4O3 and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID70653401
Molecular FormulaC31H27FN4O3
Molecular Weight522.58 g/mol
Exact Mass522.21
IUPAC Name2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cc2nccc(Cc3ccc(Nc4ncccc4C(=O)NCc4ccc(F)cc4)cc3)c2cc1OC
InChIInChI=1S/C31H27FN4O3/c1-38-28-17-26-22(13-15-33-27(26)18-29(28)39-2)16-20-7-11-24(12-8-20)36-30-25(4-3-14-34-30)31(37)35-19-21-5-9-23(32)10-6-21/h3-15,17-18H,16,19H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyNVEYIQORGJNRFU-UHFFFAOYSA-N
XLogP6.05
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(6,7-dimethoxyquinolin-2-yl)oxyanilino]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 91266756
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
CID 55394070
2-[4-(6,7-dimethoxyquinolin-4-yl)oxyanilino]-N-phenylpyridine-3-carboxamide
CID 24966402
N-[6-[(6,7-dimethoxyquinolin-4-yl)methyl]naphthalen-2-yl]benzamide
CID 59813544
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluoroanilino)pyridine-2-carboxamide
CID 109215529
2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
CID 118148774
6,7-dimethoxy-4-methylquinoline;2-(4-methylanilino)-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
CID 143709247
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257218
1-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]phenyl]-5-phenylpentan-1-one
CID 58065102
2-(6,7-dimethoxyquinolin-4-yl)acetic acid
CID 11436553
N-[(4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 5216116

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (CID 70653401) is 2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is COc1cc2nccc(Cc3ccc(Nc4ncccc4C(=O)NCc4ccc(F)cc4)cc3)c2cc1OC.
What is the InChIKey of 2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is NVEYIQORGJNRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3/c1-38-28-17-26-22(13-15-33-27(26)18-29(28)39-2)16-20-7-11-24(12-8-20)36-30-25(4-3-14-34-30)31(37)35-19-21-5-9-23(32)10-6-21/h3-15,17-18H,16,19H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of 2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]anilino]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 70653401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).