methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate

C22H20ClF4N3O2 — CID 129166119

IUPACmethyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate
SMILESCOC(=O)c1cc2c(C)nn(C3CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)c2cc1F
InChIInChI=1S/C22H20ClF4N3O2/c1-12-16-8-17(21(31)32-2)19(24)9-20(16)30(28-12)15-5-6-29(11-15)10-13-7-14(23)3-4-18(13)22(25,26)27/h3-4,7-9,15H,5-6,10-11H2,1-2H3
InChIKeyAIQWPWREFFYTBI-UHFFFAOYSA-N
MW469.87 g/mol
LogP5.39
Rot. Bonds4

About methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate

methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate (PubChem CID 129166119) has the molecular formula C22H20ClF4N3O2 and a molecular weight of 469.87 g/mol. Its IUPAC name is methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate
PubChem CID129166119
Molecular FormulaC22H20ClF4N3O2
Molecular Weight469.87 g/mol
Exact Mass469.12
IUPAC Namemethyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate
SMILESCOC(=O)c1cc2c(C)nn(C3CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)c2cc1F
InChIInChI=1S/C22H20ClF4N3O2/c1-12-16-8-17(21(31)32-2)19(24)9-20(16)30(28-12)15-5-6-29(11-15)10-13-7-14(23)3-4-18(13)22(25,26)27/h3-4,7-9,15H,5-6,10-11H2,1-2H3
InChIKeyAIQWPWREFFYTBI-UHFFFAOYSA-N
XLogP5.39
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate?
The IUPAC name of methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate (CID 129166119) is methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate.
What is the SMILES notation for methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate?
The canonical SMILES for methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate is COC(=O)c1cc2c(C)nn(C3CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)c2cc1F.
What is the InChIKey of methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate?
The InChIKey is AIQWPWREFFYTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3O2/c1-12-16-8-17(21(31)32-2)19(24)9-20(16)30(28-12)15-5-6-29(11-15)10-13-7-14(23)3-4-18(13)22(25,26)27/h3-4,7-9,15H,5-6,10-11H2,1-2H3.
What are the key properties of methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate?
methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate has a molecular weight of 469.87 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate is sourced from PubChem (CID 129166119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).