4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile

C24H18ClF3N6O2 — CID 175823315

About 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile

4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile (PubChem CID 175823315) has the molecular formula C24H18ClF3N6O2 and a molecular weight of 514.90 g/mol. Its IUPAC name is 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 175823315
• Molecular Formula: C24H18ClF3N6O2
• Molecular Weight: 514.90 g/mol
• Exact Mass: 514.11
• IUPAC Name: 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncc(C#N)c(Nc3ccc(OC(F)F)c(Cl)c3F)c2n1
• InChI: InChI=1S/C24H18ClF3N6O2/c1-2-19(35)34-11-13-7-14(34)10-33(13)18-6-4-16-23(32-18)22(12(8-29)9-30-16)31-15-3-5-17(36-24(27)28)20(25)21(15)26/h2-6,9,13-14,24H,1,7,10-11H2,(H,30,31)/t13-,14-/m0/s1
• InChIKey: WRQYUFCOBPRPOA-KBPBESRZSA-N
• XLogP: 4.61
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.90
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile (CID 175823315) is 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile is C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncc(C#N)c(Nc3ccc(OC(F)F)c(Cl)c3F)c2n1.

What is the InChIKey of 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile?

The InChIKey is WRQYUFCOBPRPOA-KBPBESRZSA-N. The full InChI is InChI=1S/C24H18ClF3N6O2/c1-2-19(35)34-11-13-7-14(34)10-33(13)18-6-4-16-23(32-18)22(12(8-29)9-30-16)31-15-3-5-17(36-24(27)28)20(25)21(15)26/h2-6,9,13-14,24H,1,7,10-11H2,(H,30,31)/t13-,14-/m0/s1.

What are the key properties of 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile?

4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile has a molecular weight of 514.90 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]-6-[(1S,4S)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 175823315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).