tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate

C31H38F2N4O3 — CID 67443195

About tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate

tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate (PubChem CID 67443195) has the molecular formula C31H38F2N4O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
• PubChem CID: 67443195
• Molecular Formula: C31H38F2N4O3
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
• SMILES: COc1ccc2nccc(C(CNC(=O)OC(C)(C)C)C3CCC(NCC=Cc4cc(F)ccc4F)CC3)c2n1
• InChI: InChI=1S/C31H38F2N4O3/c1-31(2,3)40-30(38)36-19-25(24-15-17-35-27-13-14-28(39-4)37-29(24)27)20-7-10-23(11-8-20)34-16-5-6-21-18-22(32)9-12-26(21)33/h5-6,9,12-15,17-18,20,23,25,34H,7-8,10-11,16,19H2,1-4H3,(H,36,38)
• InChIKey: SQKDHIFWWTXNNY-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate (CID 67443195) is tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate is COc1ccc2nccc(C(CNC(=O)OC(C)(C)C)C3CCC(NCC=Cc4cc(F)ccc4F)CC3)c2n1.

What is the InChIKey of tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate?

The InChIKey is SQKDHIFWWTXNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N4O3/c1-31(2,3)40-30(38)36-19-25(24-15-17-35-27-13-14-28(39-4)37-29(24)27)20-7-10-23(11-8-20)34-16-5-6-21-18-22(32)9-12-26(21)33/h5-6,9,12-15,17-18,20,23,25,34H,7-8,10-11,16,19H2,1-4H3,(H,36,38).

What are the key properties of tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate?

tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate has a molecular weight of 552.67 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate is sourced from PubChem (CID 67443195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).