4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one

C30H37N5O4S — CID 86582295

IUPAC4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCS(=O)(=O)c1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]c(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIInChI=1S/C30H37N5O4S/c1-3-40(37,38)23-9-10-28(39-22-7-5-4-6-8-22)24(15-23)26-19-34(2)30(36)29-25(26)16-27(33-29)20-17-32-35(18-20)21-11-13-31-14-12-21/h9-10,15-19,21-22,31,33H,3-8,11-14H2,1-2H3
InChIKeyDKGDSOBOFUOPQW-UHFFFAOYSA-N
MW563.72 g/mol
LogP4.83
Rot. Bonds7

About 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one

4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 86582295) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID86582295
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCS(=O)(=O)c1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]c(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIInChI=1S/C30H37N5O4S/c1-3-40(37,38)23-9-10-28(39-22-7-5-4-6-8-22)24(15-23)26-19-34(2)30(36)29-25(26)16-27(33-29)20-17-32-35(18-20)21-11-13-31-14-12-21/h9-10,15-19,21-22,31,33H,3-8,11-14H2,1-2H3
InChIKeyDKGDSOBOFUOPQW-UHFFFAOYSA-N
XLogP4.83
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 86582295) is 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one is CCS(=O)(=O)c1ccc(OC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]c(-c4cnn(C5CCNCC5)c4)cc23)c1.
What is the InChIKey of 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is DKGDSOBOFUOPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-3-40(37,38)23-9-10-28(39-22-7-5-4-6-8-22)24(15-23)26-19-34(2)30(36)29-25(26)16-27(33-29)20-17-32-35(18-20)21-11-13-31-14-12-21/h9-10,15-19,21-22,31,33H,3-8,11-14H2,1-2H3.
What are the key properties of 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one?
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 563.72 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 86582295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).