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

C26H28ClF2N7 — CID 146661928

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

N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine (PubChem CID 146661928) has the molecular formula C26H28ClF2N7 and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine.

Molecular Properties

• Compound Name: N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine
• PubChem CID: 146661928
• Molecular Formula: C26H28ClF2N7
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.21
• IUPAC Name: N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine
• SMILES: CC(C)NCCN1CCN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)CC1
• InChI: InChI=1S/C26H28ClF2N7/c1-16(2)30-5-6-35-7-9-36(10-8-35)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: BADBBEUSBHKALW-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.74
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 N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine?

The IUPAC name of N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine (CID 146661928) is N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine.

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

The canonical SMILES for N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine is CC(C)NCCN1CCN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)CC1.

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

The InChIKey is BADBBEUSBHKALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N7/c1-16(2)30-5-6-35-7-9-36(10-8-35)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 N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine?

N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine has a molecular weight of 512.01 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazin-1-yl]ethyl]propan-2-amine is sourced from PubChem (CID 146661928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).