tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C36H43ClF3N7O5 — CID 176923838

About tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 176923838) has the molecular formula C36H43ClF3N7O5 and a molecular weight of 746.23 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• PubChem CID: 176923838
• Molecular Formula: C36H43ClF3N7O5
• Molecular Weight: 746.23 g/mol
• Exact Mass: 745.30
• IUPAC Name: tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• SMILES: CC1c2c(OC3CCN(c4nc(Cl)nnc4Oc4ccc(F)cc4C(=O)N(C(C)C)C4CC(F)(F)C4)CC3)ccnc2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H43ClF3N7O5/c1-20(2)47(23-18-36(39,40)19-23)32(48)25-17-22(38)7-8-27(25)51-31-30(42-33(37)44-43-31)45-14-10-24(11-15-45)50-28-9-13-41-26-12-16-46(21(3)29(26)28)34(49)52-35(4,5)6/h7-9,13,17,20-21,23-24H,10-12,14-16,18-19H2,1-6H3
• InChIKey: KYICIIVETXCOBQ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 123.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.23
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The IUPAC name of tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 176923838) is tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC1c2c(OC3CCN(c4nc(Cl)nnc4Oc4ccc(F)cc4C(=O)N(C(C)C)C4CC(F)(F)C4)CC3)ccnc2CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The InChIKey is KYICIIVETXCOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClF3N7O5/c1-20(2)47(23-18-36(39,40)19-23)32(48)25-17-22(38)7-8-27(25)51-31-30(42-33(37)44-43-31)45-14-10-24(11-15-45)50-28-9-13-41-26-12-16-46(21(3)29(26)28)34(49)52-35(4,5)6/h7-9,13,17,20-21,23-24H,10-12,14-16,18-19H2,1-6H3.

What are the key properties of tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 746.23 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[3-chloro-6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]piperidin-4-yl]oxy-5-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 176923838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).