[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

C29H25FN4O2S — CID 166917093

IUPAC[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2nccs2)C1
InChIInChI=1S/C29H25FN4O2S/c1-36-26-16-25-21(18-32-34(25)23-9-7-22(30)8-10-23)15-24(26)29(17-20-5-3-2-4-6-20)11-13-33(19-29)28(35)27-31-12-14-37-27/h2-10,12,14-16,18H,11,13,17,19H2,1H3
InChIKeyAZPIVTDQMVHZCU-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.66
Rot. Bonds6

About [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 166917093) has the molecular formula C29H25FN4O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID166917093
Molecular FormulaC29H25FN4O2S
Molecular Weight512.61 g/mol
Exact Mass512.17
IUPAC Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2nccs2)C1
InChIInChI=1S/C29H25FN4O2S/c1-36-26-16-25-21(18-32-34(25)23-9-7-22(30)8-10-23)15-24(26)29(17-20-5-3-2-4-6-20)11-13-33(19-29)28(35)27-31-12-14-37-27/h2-10,12,14-16,18H,11,13,17,19H2,1H3
InChIKeyAZPIVTDQMVHZCU-UHFFFAOYSA-N
XLogP5.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (CID 166917093) is [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2nccs2)C1.
What is the InChIKey of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is AZPIVTDQMVHZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2S/c1-36-26-16-25-21(18-32-34(25)23-9-7-22(30)8-10-23)15-24(26)29(17-20-5-3-2-4-6-20)11-13-33(19-29)28(35)27-31-12-14-37-27/h2-10,12,14-16,18H,11,13,17,19H2,1H3.
What are the key properties of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 512.61 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 166917093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).