3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid

C32H39F2N3O2S — CID 153388810

About 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid

3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 153388810) has the molecular formula C32H39F2N3O2S and a molecular weight of 567.75 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
• PubChem CID: 153388810
• Molecular Formula: C32H39F2N3O2S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.27
• IUPAC Name: 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
• SMILES: CC(C)(C)c1cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc(C2(C(F)F)CC2)c1
• InChI: InChI=1S/C32H39F2N3O2S/c1-31(2,3)23-14-21(15-24(18-23)32(11-12-32)30(33)34)22(17-28(38)39)16-26-19-40-27(36-26)8-4-7-25-10-9-20-6-5-13-35-29(20)37-25/h9-10,14-15,18-19,22,30H,4-8,11-13,16-17H2,1-3H3,(H,35,37)(H,38,39)
• InChIKey: ZZQLVBQPLUADJB-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The IUPAC name of 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (CID 153388810) is 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

What is the SMILES notation for 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The canonical SMILES for 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is CC(C)(C)c1cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc(C2(C(F)F)CC2)c1.

What is the InChIKey of 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The InChIKey is ZZQLVBQPLUADJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N3O2S/c1-31(2,3)23-14-21(15-24(18-23)32(11-12-32)30(33)34)22(17-28(38)39)16-26-19-40-27(36-26)8-4-7-25-10-9-20-6-5-13-35-29(20)37-25/h9-10,14-15,18-19,22,30H,4-8,11-13,16-17H2,1-3H3,(H,35,37)(H,38,39).

What are the key properties of 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 567.75 g/mol, XLogP of 7.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 153388810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).