[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate

C21H18ClF4N3O2 — CID 129166123

IUPAC[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate
SMILESCc1[nH]nc2cc(F)c(C(=O)OC3CCN(Cc4ccc(Cl)cc4C(F)(F)F)C3)cc12
InChIInChI=1S/C21H18ClF4N3O2/c1-11-15-7-16(18(23)8-19(15)28-27-11)20(30)31-14-4-5-29(10-14)9-12-2-3-13(22)6-17(12)21(24,25)26/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,27,28)
InChIKeyFMMOLNCVYYERQM-UHFFFAOYSA-N
MW455.84 g/mol
LogP5.11
Rot. Bonds4

About [1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate

[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate (PubChem CID 129166123) has the molecular formula C21H18ClF4N3O2 and a molecular weight of 455.84 g/mol. Its IUPAC name is [1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate.

Molecular Properties

Compound Name[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate
PubChem CID129166123
Molecular FormulaC21H18ClF4N3O2
Molecular Weight455.84 g/mol
Exact Mass455.10
IUPAC Name[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate
SMILESCc1[nH]nc2cc(F)c(C(=O)OC3CCN(Cc4ccc(Cl)cc4C(F)(F)F)C3)cc12
InChIInChI=1S/C21H18ClF4N3O2/c1-11-15-7-16(18(23)8-19(15)28-27-11)20(30)31-14-4-5-29(10-14)9-12-2-3-13(22)6-17(12)21(24,25)26/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,27,28)
InChIKeyFMMOLNCVYYERQM-UHFFFAOYSA-N
XLogP5.11
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.84
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate
CID 129166119
(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 99638888
4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 164559846
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 171622073
4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 129315150
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
methyl 5-chloro-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoate
CID 118353519
tert-butyl 5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 118110666
cyclopropyl 4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoate
CID 152712132
1-[(3R)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-cyclopropylsulfonyl-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 135390239
N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
CID 100638288

Frequently Asked Questions

What is the IUPAC name of [1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate?
The IUPAC name of [1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate (CID 129166123) is [1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate.
What is the SMILES notation for [1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate?
The canonical SMILES for [1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate is Cc1[nH]nc2cc(F)c(C(=O)OC3CCN(Cc4ccc(Cl)cc4C(F)(F)F)C3)cc12.
What is the InChIKey of [1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate?
The InChIKey is FMMOLNCVYYERQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N3O2/c1-11-15-7-16(18(23)8-19(15)28-27-11)20(30)31-14-4-5-29(10-14)9-12-2-3-13(22)6-17(12)21(24,25)26/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,27,28).
What are the key properties of [1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate?
[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate has a molecular weight of 455.84 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl] 6-fluoro-3-methyl-2H-indazole-5-carboxylate is sourced from PubChem (CID 129166123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).