2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid

C32H26F3N3O4 — CID 71577901

IUPAC2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(C(=O)N[C@@H](C)c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C32H26F3N3O4/c1-19(23-6-5-7-25(16-23)42-32(33,34)35)36-30(39)24-14-15-26-20(2)37-38(29(26)17-24)18-21-10-12-22(13-11-21)27-8-3-4-9-28(27)31(40)41/h3-17,19H,18H2,1-2H3,(H,36,39)(H,40,41)/t19-/m0/s1
InChIKeyKZVZKRXAIRGPFE-IBGZPJMESA-N
MW573.57 g/mol
LogP7.15
Rot. Bonds8

About 2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71577901) has the molecular formula C32H26F3N3O4 and a molecular weight of 573.57 g/mol. Its IUPAC name is 2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71577901
Molecular FormulaC32H26F3N3O4
Molecular Weight573.57 g/mol
Exact Mass573.19
IUPAC Name2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(C(=O)N[C@@H](C)c3cccc(OC(F)(F)F)c3)ccc12
InChIInChI=1S/C32H26F3N3O4/c1-19(23-6-5-7-25(16-23)42-32(33,34)35)36-30(39)24-14-15-26-20(2)37-38(29(26)17-24)18-21-10-12-22(13-11-21)27-8-3-4-9-28(27)31(40)41/h3-17,19H,18H2,1-2H3,(H,36,39)(H,40,41)/t19-/m0/s1
InChIKeyKZVZKRXAIRGPFE-IBGZPJMESA-N
XLogP7.15
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (CID 71577901) is 2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(C(=O)N[C@@H](C)c3cccc(OC(F)(F)F)c3)ccc12.
What is the InChIKey of 2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is KZVZKRXAIRGPFE-IBGZPJMESA-N. The full InChI is InChI=1S/C32H26F3N3O4/c1-19(23-6-5-7-25(16-23)42-32(33,34)35)36-30(39)24-14-15-26-20(2)37-38(29(26)17-24)18-21-10-12-22(13-11-21)27-8-3-4-9-28(27)31(40)41/h3-17,19H,18H2,1-2H3,(H,36,39)(H,40,41)/t19-/m0/s1.
What are the key properties of 2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 573.57 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71577901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).