N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide

C31H31F2N5O2 — CID 164882544

About N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide

N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide (PubChem CID 164882544) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
• PubChem CID: 164882544
• Molecular Formula: C31H31F2N5O2
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide
• SMILES: CN1CCc2cc(F)c(Nc3cc(-c4ccc(NC(=O)C5CCCCC5)cc4F)nc4cc[nH]c(=O)c34)cc2C1
• InChI: InChI=1S/C31H31F2N5O2/c1-38-12-10-19-13-24(33)27(14-20(19)17-38)37-28-16-26(36-25-9-11-34-31(40)29(25)28)22-8-7-21(15-23(22)32)35-30(39)18-5-3-2-4-6-18/h7-9,11,13-16,18H,2-6,10,12,17H2,1H3,(H,34,40)(H,35,39)(H,36,37)
• InChIKey: MNQZFLZEQSAGGK-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide (CID 164882544) is N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide is CN1CCc2cc(F)c(Nc3cc(-c4ccc(NC(=O)C5CCCCC5)cc4F)nc4cc[nH]c(=O)c34)cc2C1.

What is the InChIKey of N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide?

The InChIKey is MNQZFLZEQSAGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c1-38-12-10-19-13-24(33)27(14-20(19)17-38)37-28-16-26(36-25-9-11-34-31(40)29(25)28)22-8-7-21(15-23(22)32)35-30(39)18-5-3-2-4-6-18/h7-9,11,13-16,18H,2-6,10,12,17H2,1H3,(H,34,40)(H,35,39)(H,36,37).

What are the key properties of N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide?

N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 543.62 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[4-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 164882544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).