4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid

C32H31F8N7O2 — CID 24830257

About 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid

4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 24830257) has the molecular formula C32H31F8N7O2 and a molecular weight of 697.63 g/mol. Its IUPAC name is 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 24830257
• Molecular Formula: C32H31F8N7O2
• Molecular Weight: 697.63 g/mol
• Exact Mass: 697.24
• IUPAC Name: 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cc(F)c(F)cc3nc2N2CCC[C@@H]2C2CCC(C(=O)O)CC2)n1
• InChI: InChI=1S/C32H31F8N7O2/c1-45-43-30(42-44-45)46(15-17-9-22(31(35,36)37)13-23(10-17)32(38,39)40)16-21-11-20-12-24(33)25(34)14-26(20)41-28(21)47-8-2-3-27(47)18-4-6-19(7-5-18)29(48)49/h9-14,18-19,27H,2-8,15-16H2,1H3,(H,48,49)/t18?,19?,27-/m1/s1
• InChIKey: ANYJUPCHANVRRC-AVEQNKPZSA-N
• XLogP: 7.14
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.63
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid (CID 24830257) is 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cc(F)c(F)cc3nc2N2CCC[C@@H]2C2CCC(C(=O)O)CC2)n1.

What is the InChIKey of 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is ANYJUPCHANVRRC-AVEQNKPZSA-N. The full InChI is InChI=1S/C32H31F8N7O2/c1-45-43-30(42-44-45)46(15-17-9-22(31(35,36)37)13-23(10-17)32(38,39)40)16-21-11-20-12-24(33)25(34)14-26(20)41-28(21)47-8-2-3-27(47)18-4-6-19(7-5-18)29(48)49/h9-14,18-19,27H,2-8,15-16H2,1H3,(H,48,49)/t18?,19?,27-/m1/s1.

What are the key properties of 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid?

4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 697.63 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24830257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).