6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine

C27H28ClF2N5 — CID 158575853

About 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine

6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine (PubChem CID 158575853) has the molecular formula C27H28ClF2N5 and a molecular weight of 496.01 g/mol. Its IUPAC name is 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine.

Molecular Properties

• Compound Name: 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine
• PubChem CID: 158575853
• Molecular Formula: C27H28ClF2N5
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.20
• IUPAC Name: 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine
• SMILES: C[C@@H]1C[C@H](C)CN(CCNc2cnc3ccc(C4=CCN=C4c4cc(Cl)c(F)cc4F)nc3c2)C1
• InChI: InChI=1S/C27H28ClF2N5/c1-16-9-17(2)15-35(14-16)8-7-31-18-10-26-25(33-13-18)4-3-24(34-26)19-5-6-32-27(19)20-11-21(28)23(30)12-22(20)29/h3-5,10-13,16-17,31H,6-9,14-15H2,1-2H3/t16-,17+
• InChIKey: HSQMTYVPQPCYOQ-CALCHBBNSA-N
• XLogP: 5.84
• TPSA: 53.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine?

The IUPAC name of 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine (CID 158575853) is 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine.

What is the SMILES notation for 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine?

The canonical SMILES for 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine is C[C@@H]1C[C@H](C)CN(CCNc2cnc3ccc(C4=CCN=C4c4cc(Cl)c(F)cc4F)nc3c2)C1.

What is the InChIKey of 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine?

The InChIKey is HSQMTYVPQPCYOQ-CALCHBBNSA-N. The full InChI is InChI=1S/C27H28ClF2N5/c1-16-9-17(2)15-35(14-16)8-7-31-18-10-26-25(33-13-18)4-3-24(34-26)19-5-6-32-27(19)20-11-21(28)23(30)12-22(20)29/h3-5,10-13,16-17,31H,6-9,14-15H2,1-2H3/t16-,17+.

What are the key properties of 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine?

6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine has a molecular weight of 496.01 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-N-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-1,5-naphthyridin-3-amine is sourced from PubChem (CID 158575853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).