N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C38H39FN4O5 — CID 129300144

IUPACN-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(C5CC=C(C)C=C5F)c4=O)cc3)c2)cc1OC
InChIInChI=1S/C38H39FN4O5/c1-23-4-10-29(33(39)16-23)31-21-43(20-24-12-14-48-15-13-24)22-32(36(31)44)38(45)42-28-8-5-25(6-9-28)30-17-27(19-41-37(30)40)26-7-11-34(46-2)35(18-26)47-3/h4-9,11,16-19,21-22,24,29H,10,12-15,20H2,1-3H3,(H2,40,41)(H,42,45)
InChIKeyGQPNMRYPUMJYSV-UHFFFAOYSA-N
MW650.75 g/mol
LogP7.14
Rot. Bonds9

About N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129300144) has the molecular formula C38H39FN4O5 and a molecular weight of 650.75 g/mol. Its IUPAC name is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID129300144
Molecular FormulaC38H39FN4O5
Molecular Weight650.75 g/mol
Exact Mass650.29
IUPAC NameN-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(C5CC=C(C)C=C5F)c4=O)cc3)c2)cc1OC
InChIInChI=1S/C38H39FN4O5/c1-23-4-10-29(33(39)16-23)31-21-43(20-24-12-14-48-15-13-24)22-32(36(31)44)38(45)42-28-8-5-25(6-9-28)30-17-27(19-41-37(30)40)26-7-11-34(46-2)35(18-26)47-3/h4-9,11,16-19,21-22,24,29H,10,12-15,20H2,1-3H3,(H2,40,41)(H,42,45)
InChIKeyGQPNMRYPUMJYSV-UHFFFAOYSA-N
XLogP7.14
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129300144) is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(C5CC=C(C)C=C5F)c4=O)cc3)c2)cc1OC.
What is the InChIKey of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is GQPNMRYPUMJYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN4O5/c1-23-4-10-29(33(39)16-23)31-21-43(20-24-12-14-48-15-13-24)22-32(36(31)44)38(45)42-28-8-5-25(6-9-28)30-17-27(19-41-37(30)40)26-7-11-34(46-2)35(18-26)47-3/h4-9,11,16-19,21-22,24,29H,10,12-15,20H2,1-3H3,(H2,40,41)(H,42,45).
What are the key properties of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 650.75 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129300144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).