(2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid

C29H32F6N4O2 — CID 170959876

About (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid

(2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid (PubChem CID 170959876) has the molecular formula C29H32F6N4O2 and a molecular weight of 582.59 g/mol. Its IUPAC name is (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid
• PubChem CID: 170959876
• Molecular Formula: C29H32F6N4O2
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.24
• IUPAC Name: (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid
• SMILES: C[C@@H]1CC2=C([C@@H](c3c(F)cc(NC4CN(CCCF)C4)cc3F)N1CC(F)(F)F)N(C)Cc1cc(C(=O)O)ccc12
• InChI: InChI=1S/C29H32F6N4O2/c1-16-8-22-21-5-4-17(28(40)41)9-18(21)12-37(2)26(22)27(39(16)15-29(33,34)35)25-23(31)10-19(11-24(25)32)36-20-13-38(14-20)7-3-6-30/h4-5,9-11,16,20,27,36H,3,6-8,12-15H2,1-2H3,(H,40,41)/t16-,27-/m1/s1
• InChIKey: KQQKOWKJNAVDGC-CHAGWJKLSA-N
• XLogP: 5.67
• TPSA: 59.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid?

The IUPAC name of (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid (CID 170959876) is (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid.

What is the SMILES notation for (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid?

The canonical SMILES for (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid is C[C@@H]1CC2=C([C@@H](c3c(F)cc(NC4CN(CCCF)C4)cc3F)N1CC(F)(F)F)N(C)Cc1cc(C(=O)O)ccc12.

What is the InChIKey of (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid?

The InChIKey is KQQKOWKJNAVDGC-CHAGWJKLSA-N. The full InChI is InChI=1S/C29H32F6N4O2/c1-16-8-22-21-5-4-17(28(40)41)9-18(21)12-37(2)26(22)27(39(16)15-29(33,34)35)25-23(31)10-19(11-24(25)32)36-20-13-38(14-20)7-3-6-30/h4-5,9-11,16,20,27,36H,3,6-8,12-15H2,1-2H3,(H,40,41)/t16-,27-/m1/s1.

What are the key properties of (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid?

(2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid has a molecular weight of 582.59 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2,5-dimethyl-3-(2,2,2-trifluoroethyl)-1,2,4,6-tetrahydrobenzo[c][1,7]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 170959876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).