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

C29H25FN4OS — CID 166917082

IUPAC[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cscn2)C1
InChIInChI=1S/C29H25FN4OS/c1-20-13-27-22(16-32-34(27)24-9-7-23(30)8-10-24)14-25(20)29(15-21-5-3-2-4-6-21)11-12-33(18-29)28(35)26-17-36-19-31-26/h2-10,13-14,16-17,19H,11-12,15,18H2,1H3
InChIKeyAMSMNZYANQULTP-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.96
Rot. Bonds5

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

[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 166917082) has the molecular formula C29H25FN4OS and a molecular weight of 496.61 g/mol. Its IUPAC name is [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID166917082
Molecular FormulaC29H25FN4OS
Molecular Weight496.61 g/mol
Exact Mass496.17
IUPAC Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cscn2)C1
InChIInChI=1S/C29H25FN4OS/c1-20-13-27-22(16-32-34(27)24-9-7-23(30)8-10-24)14-25(20)29(15-21-5-3-2-4-6-21)11-12-33(18-29)28(35)26-17-36-19-31-26/h2-10,13-14,16-17,19H,11-12,15,18H2,1H3
InChIKeyAMSMNZYANQULTP-UHFFFAOYSA-N
XLogP5.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.96
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-methylpyrazol-4-yl)methanone
CID 166916461
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 166916893
[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone
CID 170273846
5-[5-[3-benzyl-1-(cyclopenta-1,4-diene-1-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273911
[6-benzyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168961199
5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273894
1-(4-fluorophenyl)-6-methylindazole-5-carboxylic acid
CID 90242362
(1R,5R,6R)-3-benzoyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexane-6-carbaldehyde
CID 168961215
1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
CID 166916490
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 168961175
[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168961067
5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273872

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 166917082) is [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cscn2)C1.
What is the InChIKey of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is AMSMNZYANQULTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4OS/c1-20-13-27-22(16-32-34(27)24-9-7-23(30)8-10-24)14-25(20)29(15-21-5-3-2-4-6-21)11-12-33(18-29)28(35)26-17-36-19-31-26/h2-10,13-14,16-17,19H,11-12,15,18H2,1H3.
What are the key properties of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 496.61 g/mol, XLogP of 5.96, 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]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 166917082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).