7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one

C23H20ClF2N5O — CID 177223867

About 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one

7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one (PubChem CID 177223867) has the molecular formula C23H20ClF2N5O and a molecular weight of 455.90 g/mol. Its IUPAC name is 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one
• PubChem CID: 177223867
• Molecular Formula: C23H20ClF2N5O
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.13
• IUPAC Name: 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one
• SMILES: Cc1cc2c(N3CCCc4cc(-c5cn[nH]c5)c(C(F)F)cc43)nc(Cl)cc2n(C)c1=O
• InChI: InChI=1S/C23H20ClF2N5O/c1-12-6-17-19(30(2)23(12)32)9-20(24)29-22(17)31-5-3-4-13-7-15(14-10-27-28-11-14)16(21(25)26)8-18(13)31/h6-11,21H,3-5H2,1-2H3,(H,27,28)
• InChIKey: NXCNECRLCCEOGG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one?

The IUPAC name of 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one (CID 177223867) is 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one.

What is the SMILES notation for 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one?

The canonical SMILES for 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one is Cc1cc2c(N3CCCc4cc(-c5cn[nH]c5)c(C(F)F)cc43)nc(Cl)cc2n(C)c1=O.

What is the InChIKey of 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one?

The InChIKey is NXCNECRLCCEOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O/c1-12-6-17-19(30(2)23(12)32)9-20(24)29-22(17)31-5-3-4-13-7-15(14-10-27-28-11-14)16(21(25)26)8-18(13)31/h6-11,21H,3-5H2,1-2H3,(H,27,28).

What are the key properties of 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one?

7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one has a molecular weight of 455.90 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-5-[7-(difluoromethyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 177223867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).