[[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol

C35H39F7N8O2 — CID 143998048

About [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol

[[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol (PubChem CID 143998048) has the molecular formula C35H39F7N8O2 and a molecular weight of 736.74 g/mol. Its IUPAC name is [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol.

Molecular Properties

• Compound Name: [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol
• PubChem CID: 143998048
• Molecular Formula: C35H39F7N8O2
• Molecular Weight: 736.74 g/mol
• Exact Mass: 736.31
• IUPAC Name: [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol
• SMILES: OC(NCCc1ccc2c(n1)NCC(C1CCNc3nc(CCNC(O)Nc4ccc(F)c(F)c4F)ccc31)C2)NC1=CC(C(F)(F)F)=CC(F)C1
• InChI: InChI=1S/C35H39F7N8O2/c36-21-14-20(35(40,41)42)15-24(16-21)49-33(51)44-10-7-22-2-1-18-13-19(17-46-31(18)47-22)25-9-12-43-32-26(25)4-3-23(48-32)8-11-45-34(52)50-28-6-5-27(37)29(38)30(28)39/h1-6,14-15,19,21,25,33-34,44-45,49-52H,7-13,16-17H2,(H,43,48)(H,46,47)
• InChIKey: WYIKRQDTMLDKSK-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 138.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.74
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol?

The IUPAC name of [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol (CID 143998048) is [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol.

What is the SMILES notation for [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol?

The canonical SMILES for [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol is OC(NCCc1ccc2c(n1)NCC(C1CCNc3nc(CCNC(O)Nc4ccc(F)c(F)c4F)ccc31)C2)NC1=CC(C(F)(F)F)=CC(F)C1.

What is the InChIKey of [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol?

The InChIKey is WYIKRQDTMLDKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F7N8O2/c36-21-14-20(35(40,41)42)15-24(16-21)49-33(51)44-10-7-22-2-1-18-13-19(17-46-31(18)47-22)25-9-12-43-32-26(25)4-3-23(48-32)8-11-45-34(52)50-28-6-5-27(37)29(38)30(28)39/h1-6,14-15,19,21,25,33-34,44-45,49-52H,7-13,16-17H2,(H,43,48)(H,46,47).

What are the key properties of [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol?

[[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol has a molecular weight of 736.74 g/mol, XLogP of 4.71, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]amino]-[2-[6-[7-[2-[[hydroxy-(2,3,4-trifluoroanilino)methyl]amino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethylamino]methanol is sourced from PubChem (CID 143998048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).