4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid

C25H28ClFN2O2 — CID 170044449

IUPAC4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cccc(/C=C(\F)c2cc3c(cn2)CN(C2CCC(C)(C(=O)O)CC2)CC3)c1Cl
InChIInChI=1S/C25H28ClFN2O2/c1-16-4-3-5-18(23(16)26)12-21(27)22-13-17-8-11-29(15-19(17)14-28-22)20-6-9-25(2,10-7-20)24(30)31/h3-5,12-14,20H,6-11,15H2,1-2H3,(H,30,31)/b21-12-
InChIKeyPNVSOBAUWCNQCG-MTJSOVHGSA-N
MW442.96 g/mol
LogP5.90
Rot. Bonds4

About 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid

4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 170044449) has the molecular formula C25H28ClFN2O2 and a molecular weight of 442.96 g/mol. Its IUPAC name is 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID170044449
Molecular FormulaC25H28ClFN2O2
Molecular Weight442.96 g/mol
Exact Mass442.18
IUPAC Name4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cccc(/C=C(\F)c2cc3c(cn2)CN(C2CCC(C)(C(=O)O)CC2)CC3)c1Cl
InChIInChI=1S/C25H28ClFN2O2/c1-16-4-3-5-18(23(16)26)12-21(27)22-13-17-8-11-29(15-19(17)14-28-22)20-6-9-25(2,10-7-20)24(30)31/h3-5,12-14,20H,6-11,15H2,1-2H3,(H,30,31)/b21-12-
InChIKeyPNVSOBAUWCNQCG-MTJSOVHGSA-N
XLogP5.90
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

CID 135216643
CID 135216643
CID 142801033
CID 142801033
CID 162225654
CID 162225654
CID 170044451
CID 170044451
CID 170044454
CID 170044454
CID 170045905
CID 170045905
CID 176076487
CID 176076487
CID 176076489
CID 176076489
CID 23596279
CID 23596279
CID 118195036
CID 118195036
CID 122614684
CID 122614684
CID 175268362
CID 175268362

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid (CID 170044449) is 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid is Cc1cccc(/C=C(\F)c2cc3c(cn2)CN(C2CCC(C)(C(=O)O)CC2)CC3)c1Cl.
What is the InChIKey of 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is PNVSOBAUWCNQCG-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H28ClFN2O2/c1-16-4-3-5-18(23(16)26)12-21(27)22-13-17-8-11-29(15-19(17)14-28-22)20-6-9-25(2,10-7-20)24(30)31/h3-5,12-14,20H,6-11,15H2,1-2H3,(H,30,31)/b21-12-.
What are the key properties of 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 442.96 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(Z)-2-(2-chloro-3-methylphenyl)-1-fluoroethenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 170044449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).