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

C29H24F2N6O2 — CID 175548773

IUPACethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate
SMILESCCOC(=O)c1cc2cccnc2c(N2CCCc3cc(-c4cnn(-c5cccnc5)c4)c(C(F)F)cc32)n1
InChIInChI=1S/C29H24F2N6O2/c1-2-39-29(38)24-13-19-6-3-10-33-26(19)28(35-24)36-11-5-7-18-12-22(23(27(30)31)14-25(18)36)20-15-34-37(17-20)21-8-4-9-32-16-21/h3-4,6,8-10,12-17,27H,2,5,7,11H2,1H3
InChIKeyBRKAAVYOHMNWEA-UHFFFAOYSA-N
MW526.55 g/mol
LogP6.08
Rot. Bonds6

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

ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate (PubChem CID 175548773) has the molecular formula C29H24F2N6O2 and a molecular weight of 526.55 g/mol. Its IUPAC name is ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate
PubChem CID175548773
Molecular FormulaC29H24F2N6O2
Molecular Weight526.55 g/mol
Exact Mass526.19
IUPAC Nameethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate
SMILESCCOC(=O)c1cc2cccnc2c(N2CCCc3cc(-c4cnn(-c5cccnc5)c4)c(C(F)F)cc32)n1
InChIInChI=1S/C29H24F2N6O2/c1-2-39-29(38)24-13-19-6-3-10-33-26(19)28(35-24)36-11-5-7-18-12-22(23(27(30)31)14-25(18)36)20-15-34-37(17-20)21-8-4-9-32-16-21/h3-4,6,8-10,12-17,27H,2,5,7,11H2,1H3
InChIKeyBRKAAVYOHMNWEA-UHFFFAOYSA-N
XLogP6.08
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?
The IUPAC name of ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate (CID 175548773) is ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-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-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?
The canonical SMILES for ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate is CCOC(=O)c1cc2cccnc2c(N2CCCc3cc(-c4cnn(-c5cccnc5)c4)c(C(F)F)cc32)n1.
What is the InChIKey of ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?
The InChIKey is BRKAAVYOHMNWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O2/c1-2-39-29(38)24-13-19-6-3-10-33-26(19)28(35-24)36-11-5-7-18-12-22(23(27(30)31)14-25(18)36)20-15-34-37(17-20)21-8-4-9-32-16-21/h3-4,6,8-10,12-17,27H,2,5,7,11H2,1H3.
What are the key properties of ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?
ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-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 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[7-(difluoromethyl)-6-(1-pyridin-3-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate is sourced from PubChem (CID 175548773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).