2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole

C29H20ClF5N2O — CID 87240485

IUPAC2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole
SMILESCc1cccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1F
InChIInChI=1S/C29H20ClF5N2O/c1-17-5-2-7-20(26(17)32)16-38-22-8-3-6-18(13-22)28-23-9-4-10-24(29(33,34)35)27(23)36-37(28)15-19-11-12-21(30)14-25(19)31/h2-14H,15-16H2,1H3
InChIKeyMPAJEJLBSKKZSP-UHFFFAOYSA-N
MW542.94 g/mol
LogP8.59
Rot. Bonds6

About 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole

2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole (PubChem CID 87240485) has the molecular formula C29H20ClF5N2O and a molecular weight of 542.94 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole
PubChem CID87240485
Molecular FormulaC29H20ClF5N2O
Molecular Weight542.94 g/mol
Exact Mass542.12
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole
SMILESCc1cccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1F
InChIInChI=1S/C29H20ClF5N2O/c1-17-5-2-7-20(26(17)32)16-38-22-8-3-6-18(13-22)28-23-9-4-10-24(29(33,34)35)27(23)36-37(28)15-19-11-12-21(30)14-25(19)31/h2-14H,15-16H2,1H3
InChIKeyMPAJEJLBSKKZSP-UHFFFAOYSA-N
XLogP8.59
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole (CID 87240485) is 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole is Cc1cccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)c1F.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is MPAJEJLBSKKZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF5N2O/c1-17-5-2-7-20(26(17)32)16-38-22-8-3-6-18(13-22)28-23-9-4-10-24(29(33,34)35)27(23)36-37(28)15-19-11-12-21(30)14-25(19)31/h2-14H,15-16H2,1H3.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole?
2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 542.94 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 87240485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).