1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid

C20H16Cl2FN3O3 — CID 129166125

IUPAC1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid
SMILESCc1nn([C@@H]2CCN(C(=O)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)O)cc12
InChIInChI=1S/C20H16Cl2FN3O3/c1-10-15-7-16(20(28)29)17(23)8-18(15)26(24-10)14-2-3-25(9-14)19(27)11-4-12(21)6-13(22)5-11/h4-8,14H,2-3,9H2,1H3,(H,28,29)/t14-/m1/s1
InChIKeyDONSNUUIBWZXOK-CQSZACIVSA-N
MW436.27 g/mol
LogP4.58
Rot. Bonds3

About 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid

1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid (PubChem CID 129166125) has the molecular formula C20H16Cl2FN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid
PubChem CID129166125
Molecular FormulaC20H16Cl2FN3O3
Molecular Weight436.27 g/mol
Exact Mass435.06
IUPAC Name1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid
SMILESCc1nn([C@@H]2CCN(C(=O)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)O)cc12
InChIInChI=1S/C20H16Cl2FN3O3/c1-10-15-7-16(20(28)29)17(23)8-18(15)26(24-10)14-2-3-25(9-14)19(27)11-4-12(21)6-13(22)5-11/h4-8,14H,2-3,9H2,1H3,(H,28,29)/t14-/m1/s1
InChIKeyDONSNUUIBWZXOK-CQSZACIVSA-N
XLogP4.58
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid with MolForge

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Related Compounds

N-cyclopropylsulfonyl-1-[(3R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 135389984
methyl 1-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylate
CID 129166119
6-fluoro-3-methyl-1-(4-methylcyclohexyl)-N-methylsulfonylindazole-5-carboxamide
CID 129177714
methyl 1-[1-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-fluoro-3-methylindazole-5-carboxylate
CID 129166201
(3-bromo-5-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 103826985
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81323048
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
1-[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-N-cyclopropylsulfanyl-6-fluoro-3-methylindazole-5-carboxamide
CID 129177797
(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79810538
(3-bromo-5-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103827075
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 95737277

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid?
The IUPAC name of 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid (CID 129166125) is 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid?
The canonical SMILES for 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid is Cc1nn([C@@H]2CCN(C(=O)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)O)cc12.
What is the InChIKey of 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid?
The InChIKey is DONSNUUIBWZXOK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O3/c1-10-15-7-16(20(28)29)17(23)8-18(15)26(24-10)14-2-3-25(9-14)19(27)11-4-12(21)6-13(22)5-11/h4-8,14H,2-3,9H2,1H3,(H,28,29)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid?
1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid has a molecular weight of 436.27 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3,5-dichlorobenzoyl)pyrrolidin-3-yl]-6-fluoro-3-methylindazole-5-carboxylic acid is sourced from PubChem (CID 129166125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).