[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone

C29H26FN5O3S — CID 166916685

IUPAC[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(C(=O)c2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H26FN5O3S/c1-20-14-27-22(16-32-35(27)24-10-8-23(30)9-11-24)15-26(20)29(28(36)21-6-4-3-5-7-21)12-13-34(19-29)39(37,38)25-17-31-33(2)18-25/h3-11,14-18H,12-13,19H2,1-2H3
InChIKeyGXDGBRAVIKCIMG-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.42
Rot. Bonds6

About [3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone

[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone (PubChem CID 166916685) has the molecular formula C29H26FN5O3S and a molecular weight of 543.62 g/mol. Its IUPAC name is [3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone
PubChem CID166916685
Molecular FormulaC29H26FN5O3S
Molecular Weight543.62 g/mol
Exact Mass543.17
IUPAC Name[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(C(=O)c2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H26FN5O3S/c1-20-14-27-22(16-32-35(27)24-10-8-23(30)9-11-24)15-26(20)29(28(36)21-6-4-3-5-7-21)12-13-34(19-29)39(37,38)25-17-31-33(2)18-25/h3-11,14-18H,12-13,19H2,1-2H3
InChIKeyGXDGBRAVIKCIMG-UHFFFAOYSA-N
XLogP4.42
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone (CID 166916685) is [3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(C(=O)c2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of [3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
The InChIKey is GXDGBRAVIKCIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3S/c1-20-14-27-22(16-32-35(27)24-10-8-23(30)9-11-24)15-26(20)29(28(36)21-6-4-3-5-7-21)12-13-34(19-29)39(37,38)25-17-31-33(2)18-25/h3-11,14-18H,12-13,19H2,1-2H3.
What are the key properties of [3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
[3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone has a molecular weight of 543.62 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 166916685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).