1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

C35H35F5N8O2 — CID 91381910

About 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (PubChem CID 91381910) has the molecular formula C35H35F5N8O2 and a molecular weight of 694.71 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
• PubChem CID: 91381910
• Molecular Formula: C35H35F5N8O2
• Molecular Weight: 694.71 g/mol
• Exact Mass: 694.28
• IUPAC Name: 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
• SMILES: O=C(NCCc1ccc2c(n1)NCC(C1CCNc3nc(CCNC(=O)Nc4ccc(C(F)(F)F)cc4)ccc31)C2)Nc1cc(F)cc(F)c1
• InChI: InChI=1S/C35H35F5N8O2/c36-23-16-24(37)18-28(17-23)48-34(50)43-12-9-26-4-1-20-15-21(19-44-31(20)45-26)29-11-14-41-32-30(29)8-7-27(46-32)10-13-42-33(49)47-25-5-2-22(3-6-25)35(38,39)40/h1-8,16-18,21,29H,9-15,19H2,(H,41,46)(H,44,45)(H2,42,47,49)(H2,43,48,50)
• InChIKey: LLJLPNNQZUQSNQ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 132.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.71
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

The IUPAC name of 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (CID 91381910) is 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.

What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

The canonical SMILES for 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is O=C(NCCc1ccc2c(n1)NCC(C1CCNc3nc(CCNC(=O)Nc4ccc(C(F)(F)F)cc4)ccc31)C2)Nc1cc(F)cc(F)c1.

What is the InChIKey of 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

The InChIKey is LLJLPNNQZUQSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F5N8O2/c36-23-16-24(37)18-28(17-23)48-34(50)43-12-9-26-4-1-20-15-21(19-44-31(20)45-26)29-11-14-41-32-30(29)8-7-27(46-32)10-13-42-33(49)47-25-5-2-22(3-6-25)35(38,39)40/h1-8,16-18,21,29H,9-15,19H2,(H,41,46)(H,44,45)(H2,42,47,49)(H2,43,48,50).

What are the key properties of 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea has a molecular weight of 694.71 g/mol, XLogP of 6.69, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-difluorophenyl)-3-[2-[6-[7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is sourced from PubChem (CID 91381910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).