2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide

C21H27N3O4S — CID 140749804

IUPAC2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)c2nc3c(cc2C(N)=O)CNC3C(C)C)cc1
InChIInChI=1S/C21H27N3O4S/c1-4-29(27,28)15-7-5-13(6-8-15)17(11-25)20-16(21(22)26)9-14-10-23-18(12(2)3)19(14)24-20/h5-9,12,17-18,23,25H,4,10-11H2,1-3H3,(H2,22,26)/t17-,18?/m1/s1
InChIKeySERACRAGMSKSIE-QNSVNVJESA-N
MW417.53 g/mol
LogP1.90
Rot. Bonds7

About 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide

2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 140749804) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID140749804
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)c2nc3c(cc2C(N)=O)CNC3C(C)C)cc1
InChIInChI=1S/C21H27N3O4S/c1-4-29(27,28)15-7-5-13(6-8-15)17(11-25)20-16(21(22)26)9-14-10-23-18(12(2)3)19(14)24-20/h5-9,12,17-18,23,25H,4,10-11H2,1-3H3,(H2,22,26)/t17-,18?/m1/s1
InChIKeySERACRAGMSKSIE-QNSVNVJESA-N
XLogP1.90
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide (CID 140749804) is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@@H](CO)c2nc3c(cc2C(N)=O)CNC3C(C)C)cc1.
What is the InChIKey of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is SERACRAGMSKSIE-QNSVNVJESA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-4-29(27,28)15-7-5-13(6-8-15)17(11-25)20-16(21(22)26)9-14-10-23-18(12(2)3)19(14)24-20/h5-9,12,17-18,23,25H,4,10-11H2,1-3H3,(H2,22,26)/t17-,18?/m1/s1.
What are the key properties of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide?
2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 140749804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).