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

C26H22F2N6O2 — CID 156895092

IUPACethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate
SMILESCCOC(=O)c1cc2cccnc2c(N2CCCc3cc(-c4cnn(CC#N)c4)c(C(F)F)cc32)n1
InChIInChI=1S/C26H22F2N6O2/c1-2-36-26(35)21-12-17-5-3-8-30-23(17)25(32-21)34-9-4-6-16-11-19(20(24(27)28)13-22(16)34)18-14-31-33(15-18)10-7-29/h3,5,8,11-15,24H,2,4,6,9-10H2,1H3
InChIKeyTYXRVPBJPAKVLQ-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.22
Rot. Bonds6

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

ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate (PubChem CID 156895092) has the molecular formula C26H22F2N6O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate
PubChem CID156895092
Molecular FormulaC26H22F2N6O2
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Nameethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate
SMILESCCOC(=O)c1cc2cccnc2c(N2CCCc3cc(-c4cnn(CC#N)c4)c(C(F)F)cc32)n1
InChIInChI=1S/C26H22F2N6O2/c1-2-36-26(35)21-12-17-5-3-8-30-23(17)25(32-21)34-9-4-6-16-11-19(20(24(27)28)13-22(16)34)18-14-31-33(15-18)10-7-29/h3,5,8,11-15,24H,2,4,6,9-10H2,1H3
InChIKeyTYXRVPBJPAKVLQ-UHFFFAOYSA-N
XLogP5.22
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 8-[7-(difluoromethyl)-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate
CID 156895131
ethyl 8-[7-(difluoromethyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate
CID 156895119
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,6-naphthyridine-7-carboxamide
CID 166806625
methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate
CID 156895123
2-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetamide
CID 177223835
2-[5-[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]pentyl]isoindole-1,3-dione
CID 177343997
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one
CID 138618706
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7H-cyclopenta[c]pyridin-5-yl]propan-1-one
CID 157406514
1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(oxolan-3-yl)isoquinoline-3-carboxylic acid
CID 168756702
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-ethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176984318
methyl 1-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]isoquinoline-3-carboxylate
CID 156895128
1-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176983513

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?
The IUPAC name of ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate (CID 156895092) is ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate.
What is the SMILES notation for ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?
The canonical SMILES for ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate is CCOC(=O)c1cc2cccnc2c(N2CCCc3cc(-c4cnn(CC#N)c4)c(C(F)F)cc32)n1.
What is the InChIKey of ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?
The InChIKey is TYXRVPBJPAKVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2/c1-2-36-26(35)21-12-17-5-3-8-30-23(17)25(32-21)34-9-4-6-16-11-19(20(24(27)28)13-22(16)34)18-14-31-33(15-18)10-7-29/h3,5,8,11-15,24H,2,4,6,9-10H2,1H3.
What are the key properties of ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate?
ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[6-[1-(cyanomethyl)pyrazol-4-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,7-naphthyridine-6-carboxylate is sourced from PubChem (CID 156895092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).