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

C33H33F8N7O2 — CID 24830424

IUPAC2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cc(F)c(F)cc3nc2N2CCC[C@@H]2C2CCC(CC(=O)O)CC2)n1
InChIInChI=1S/C33H33F8N7O2/c1-46-44-31(43-45-46)47(16-19-9-23(32(36,37)38)14-24(10-19)33(39,40)41)17-22-12-21-13-25(34)26(35)15-27(21)42-30(22)48-8-2-3-28(48)20-6-4-18(5-7-20)11-29(49)50/h9-10,12-15,18,20,28H,2-8,11,16-17H2,1H3,(H,49,50)/t18?,20?,28-/m1/s1
InChIKeyBCCCVMXHAVDPLZ-HASBYKLKSA-N
MW711.66 g/mol
LogP7.53
Rot. Bonds9

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

2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid (PubChem CID 24830424) has the molecular formula C33H33F8N7O2 and a molecular weight of 711.66 g/mol. Its IUPAC name is 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid
PubChem CID24830424
Molecular FormulaC33H33F8N7O2
Molecular Weight711.66 g/mol
Exact Mass711.26
IUPAC Name2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cc(F)c(F)cc3nc2N2CCC[C@@H]2C2CCC(CC(=O)O)CC2)n1
InChIInChI=1S/C33H33F8N7O2/c1-46-44-31(43-45-46)47(16-19-9-23(32(36,37)38)14-24(10-19)33(39,40)41)17-22-12-21-13-25(34)26(35)15-27(21)42-30(22)48-8-2-3-28(48)20-6-4-18(5-7-20)11-29(49)50/h9-10,12-15,18,20,28H,2-8,11,16-17H2,1H3,(H,49,50)/t18?,20?,28-/m1/s1
InChIKeyBCCCVMXHAVDPLZ-HASBYKLKSA-N
XLogP7.53
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.66
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid (CID 24830424) is 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cc(F)c(F)cc3nc2N2CCC[C@@H]2C2CCC(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid?
The InChIKey is BCCCVMXHAVDPLZ-HASBYKLKSA-N. The full InChI is InChI=1S/C33H33F8N7O2/c1-46-44-31(43-45-46)47(16-19-9-23(32(36,37)38)14-24(10-19)33(39,40)41)17-22-12-21-13-25(34)26(35)15-27(21)42-30(22)48-8-2-3-28(48)20-6-4-18(5-7-20)11-29(49)50/h9-10,12-15,18,20,28H,2-8,11,16-17H2,1H3,(H,49,50)/t18?,20?,28-/m1/s1.
What are the key properties of 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid?
2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid has a molecular weight of 711.66 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-6,7-difluoroquinolin-2-yl]pyrrolidin-2-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 24830424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).