ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate

C29H24F2N6O2 — CID 175548772

About ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate

ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate (PubChem CID 175548772) has the molecular formula C29H24F2N6O2 and a molecular weight of 526.55 g/mol. Its IUPAC name is ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate
• PubChem CID: 175548772
• Molecular Formula: C29H24F2N6O2
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.19
• IUPAC Name: ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc2cccnc2c(N2CCCc3cc(-c4cn[nH]c4-c4cccnc4)c(C(F)F)cc32)n1
• InChI: InChI=1S/C29H24F2N6O2/c1-2-39-29(38)23-13-18-6-4-10-33-26(18)28(35-23)37-11-5-8-17-12-20(21(27(30)31)14-24(17)37)22-16-34-36-25(22)19-7-3-9-32-15-19/h3-4,6-7,9-10,12-16,27H,2,5,8,11H2,1H3,(H,34,36)
• InChIKey: FGXOTILJGMLSPM-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?

The IUPAC name of ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate (CID 175548772) is ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate.

What is the SMILES notation for ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?

The canonical SMILES for ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate is CCOC(=O)c1cc2cccnc2c(N2CCCc3cc(-c4cn[nH]c4-c4cccnc4)c(C(F)F)cc32)n1.

What is the InChIKey of ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?

The InChIKey is FGXOTILJGMLSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O2/c1-2-39-29(38)23-13-18-6-4-10-33-26(18)28(35-23)37-11-5-8-17-12-20(21(27(30)31)14-24(17)37)22-16-34-36-25(22)19-7-3-9-32-15-19/h3-4,6-7,9-10,12-16,27H,2,5,8,11H2,1H3,(H,34,36).

What are the key properties of ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?

ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate has a molecular weight of 526.55 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[7-(difluoromethyl)-6-(5-pyridin-3-yl-1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate is sourced from PubChem (CID 175548772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).