5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide

C25H28N4O4S — CID 90645825

IUPAC5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
SMILESCOc1cc(C)c(-c2ccc3c(n2)C(C)(C)CN3C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C25H28N4O4S/c1-16-12-22(33-4)26-14-19(16)20-10-11-21-23(28-20)25(2,3)15-29(21)24(30)27-13-17-6-8-18(9-7-17)34(5,31)32/h6-12,14H,13,15H2,1-5H3,(H,27,30)
InChIKeyWTIJROCCRPNSOB-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.87
Rot. Bonds5

About 5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide

5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide (PubChem CID 90645825) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide.

Molecular Properties

Compound Name5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
PubChem CID90645825
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
SMILESCOc1cc(C)c(-c2ccc3c(n2)C(C)(C)CN3C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C25H28N4O4S/c1-16-12-22(33-4)26-14-19(16)20-10-11-21-23(28-20)25(2,3)15-29(21)24(30)27-13-17-6-8-18(9-7-17)34(5,31)32/h6-12,14H,13,15H2,1-5H3,(H,27,30)
InChIKeyWTIJROCCRPNSOB-UHFFFAOYSA-N
XLogP3.87
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?
The IUPAC name of 5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide (CID 90645825) is 5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide.
What is the SMILES notation for 5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?
The canonical SMILES for 5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide is COc1cc(C)c(-c2ccc3c(n2)C(C)(C)CN3C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of 5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?
The InChIKey is WTIJROCCRPNSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16-12-22(33-4)26-14-19(16)20-10-11-21-23(28-20)25(2,3)15-29(21)24(30)27-13-17-6-8-18(9-7-17)34(5,31)32/h6-12,14H,13,15H2,1-5H3,(H,27,30).
What are the key properties of 5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide?
5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide is sourced from PubChem (CID 90645825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).