2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol

C28H31ClF2N6O — CID 154933427

About 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol

2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol (PubChem CID 154933427) has the molecular formula C28H31ClF2N6O and a molecular weight of 541.05 g/mol. Its IUPAC name is 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol
• PubChem CID: 154933427
• Molecular Formula: C28H31ClF2N6O
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol
• SMILES: CC(CO)N1CCN(CCNc2cnc3ccc(C4=CCCN=C4c4cc(Cl)c(F)cc4F)nc3c2)CC1
• InChI: InChI=1S/C28H31ClF2N6O/c1-18(17-38)37-11-9-36(10-12-37)8-7-32-19-13-27-26(34-16-19)5-4-25(35-27)20-3-2-6-33-28(20)21-14-22(29)24(31)15-23(21)30/h3-5,13-16,18,32,38H,2,6-12,17H2,1H3
• InChIKey: HYBXWCUUVMAMIL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 76.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol?

The IUPAC name of 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol (CID 154933427) is 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol.

What is the SMILES notation for 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol?

The canonical SMILES for 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol is CC(CO)N1CCN(CCNc2cnc3ccc(C4=CCCN=C4c4cc(Cl)c(F)cc4F)nc3c2)CC1.

What is the InChIKey of 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol?

The InChIKey is HYBXWCUUVMAMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N6O/c1-18(17-38)37-11-9-36(10-12-37)8-7-32-19-13-27-26(34-16-19)5-4-25(35-27)20-3-2-6-33-28(20)21-14-22(29)24(31)15-23(21)30/h3-5,13-16,18,32,38H,2,6-12,17H2,1H3.

What are the key properties of 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol?

2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol has a molecular weight of 541.05 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[6-[6-(5-chloro-2,4-difluorophenyl)-2,3-dihydropyridin-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 154933427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).