[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

C30H26FN3O2S — CID 170273845

IUPAC[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cccs2)C1
InChIInChI=1S/C30H26FN3O2S/c1-36-27-17-26-22(19-32-34(26)24-11-9-23(31)10-12-24)16-25(27)30(18-21-6-3-2-4-7-21)13-14-33(20-30)29(35)28-8-5-15-37-28/h2-12,15-17,19H,13-14,18,20H2,1H3
InChIKeyHHDYDDXNZNYPHH-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.26
Rot. Bonds6

About [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 170273845) has the molecular formula C30H26FN3O2S and a molecular weight of 511.62 g/mol. Its IUPAC name is [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID170273845
Molecular FormulaC30H26FN3O2S
Molecular Weight511.62 g/mol
Exact Mass511.17
IUPAC Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cccs2)C1
InChIInChI=1S/C30H26FN3O2S/c1-36-27-17-26-22(19-32-34(26)24-11-9-23(31)10-12-24)16-25(27)30(18-21-6-3-2-4-7-21)13-14-33(20-30)29(35)28-8-5-15-37-28/h2-12,15-17,19H,13-14,18,20H2,1H3
InChIKeyHHDYDDXNZNYPHH-UHFFFAOYSA-N
XLogP6.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-thiophen-2-ylmethanone?
The IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 170273845) is [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cccs2)C1.
What is the InChIKey of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HHDYDDXNZNYPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O2S/c1-36-27-17-26-22(19-32-34(26)24-11-9-23(31)10-12-24)16-25(27)30(18-21-6-3-2-4-7-21)13-14-33(20-30)29(35)28-8-5-15-37-28/h2-12,15-17,19H,13-14,18,20H2,1H3.
What are the key properties of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 511.62 g/mol, XLogP of 6.26, 6 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-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 170273845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).