[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone

C30H28FN5O — CID 166916461

IUPAC[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cnn(C)c2)C1
InChIInChI=1S/C30H28FN5O/c1-21-14-28-23(17-33-36(28)26-10-8-25(31)9-11-26)15-27(21)30(16-22-6-4-3-5-7-22)12-13-35(20-30)29(37)24-18-32-34(2)19-24/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3
InChIKeyIVTZGBWCDXBUNP-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.23
Rot. Bonds5

About [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone

[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 166916461) has the molecular formula C30H28FN5O and a molecular weight of 493.59 g/mol. Its IUPAC name is [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID166916461
Molecular FormulaC30H28FN5O
Molecular Weight493.59 g/mol
Exact Mass493.23
IUPAC Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cnn(C)c2)C1
InChIInChI=1S/C30H28FN5O/c1-21-14-28-23(17-33-36(28)26-10-8-25(31)9-11-26)15-27(21)30(16-22-6-4-3-5-7-22)12-13-35(20-30)29(37)24-18-32-34(2)19-24/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3
InChIKeyIVTZGBWCDXBUNP-UHFFFAOYSA-N
XLogP5.23
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 166917082
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 166916893
5-[5-[3-benzyl-1-(cyclopenta-1,4-diene-1-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273911
[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone
CID 170273846
[6-benzyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168961199
[7-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4,7-diazaspiro[2.5]octan-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 166916420
1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
CID 166916490
5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273894
5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273878
5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917346
(1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
CID 168961215
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole
CID 167337368

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 166916461) is [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cnn(C)c2)C1.
What is the InChIKey of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is IVTZGBWCDXBUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O/c1-21-14-28-23(17-33-36(28)26-10-8-25(31)9-11-26)15-27(21)30(16-22-6-4-3-5-7-22)12-13-35(20-30)29(37)24-18-32-34(2)19-24/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3.
What are the key properties of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 493.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 166916461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).