6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine

C26H28ClF2N7 — CID 146661749

About 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine

6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine (PubChem CID 146661749) has the molecular formula C26H28ClF2N7 and a molecular weight of 512.01 g/mol. Its IUPAC name is 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine.

Molecular Properties

• Compound Name: 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine
• PubChem CID: 146661749
• Molecular Formula: C26H28ClF2N7
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.21
• IUPAC Name: 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine
• SMILES: CC(C)N1CCN(CCNc2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)CC1
• InChI: InChI=1S/C26H28ClF2N7/c1-16(2)36-9-7-35(8-10-36)6-5-30-17-11-25-24(31-14-17)4-3-23(33-25)19-15-32-34-26(19)18-12-20(27)22(29)13-21(18)28/h3-4,11-16,30H,5-10H2,1-2H3,(H,32,34)
• InChIKey: ATWFNMAJIPYWCA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine?

The IUPAC name of 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine (CID 146661749) is 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine.

What is the SMILES notation for 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine?

The canonical SMILES for 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine is CC(C)N1CCN(CCNc2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)CC1.

What is the InChIKey of 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine?

The InChIKey is ATWFNMAJIPYWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N7/c1-16(2)36-9-7-35(8-10-36)6-5-30-17-11-25-24(31-14-17)4-3-23(33-25)19-15-32-34-26(19)18-12-20(27)22(29)13-21(18)28/h3-4,11-16,30H,5-10H2,1-2H3,(H,32,34).

What are the key properties of 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine?

6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine has a molecular weight of 512.01 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,5-naphthyridin-3-amine is sourced from PubChem (CID 146661749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).