3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile

C32H29N5O3S — CID 166917357

IUPAC3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C32H29N5O3S/c1-23-15-30-26(20-34-37(30)27-11-12-31(38)35(2)21-27)17-29(23)32(18-24-7-4-3-5-8-24)13-14-36(22-32)41(39,40)28-10-6-9-25(16-28)19-33/h3-12,15-17,20-21H,13-14,18,22H2,1-2H3
InChIKeySSFRWYBITNCWRE-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.48
Rot. Bonds6

About 3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile

3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 166917357) has the molecular formula C32H29N5O3S and a molecular weight of 563.68 g/mol. Its IUPAC name is 3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID166917357
Molecular FormulaC32H29N5O3S
Molecular Weight563.68 g/mol
Exact Mass563.20
IUPAC Name3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C32H29N5O3S/c1-23-15-30-26(20-34-37(30)27-11-12-31(38)35(2)21-27)17-29(23)32(18-24-7-4-3-5-8-24)13-14-36(22-32)41(39,40)28-10-6-9-25(16-28)19-33/h3-12,15-17,20-21H,13-14,18,22H2,1-2H3
InChIKeySSFRWYBITNCWRE-UHFFFAOYSA-N
XLogP4.48
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 166917357) is 3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile is Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is SSFRWYBITNCWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O3S/c1-23-15-30-26(20-34-37(30)27-11-12-31(38)35(2)21-27)17-29(23)32(18-24-7-4-3-5-8-24)13-14-36(22-32)41(39,40)28-10-6-9-25(16-28)19-33/h3-12,15-17,20-21H,13-14,18,22H2,1-2H3.
What are the key properties of 3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile?
3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 563.68 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 166917357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).