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N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide

C28H27N5O2S — CID 155055724

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)Nc2cc(-c3[nH]c4c(c3Nc3ccccc3)C(=O)N(C)CC4)ccn2)cc1
InChIInChI=1S/C28H27N5O2S/c1-33-15-13-22-25(28(33)35)27(30-20-6-4-3-5-7-20)26(31-22)19-12-14-29-23(17-19)32-24(34)16-18-8-10-21(36-2)11-9-18/h3-12,14,17,30-31H,13,15-16H2,1-2H3,(H,29,32,34)
InChIKeyHDOGDHUBEQTVGK-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.35
Rot. Bonds7

About N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide

N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 155055724) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide
PubChem CID155055724
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC NameN-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)Nc2cc(-c3[nH]c4c(c3Nc3ccccc3)C(=O)N(C)CC4)ccn2)cc1
InChIInChI=1S/C28H27N5O2S/c1-33-15-13-22-25(28(33)35)27(30-20-6-4-3-5-7-20)26(31-22)19-12-14-29-23(17-19)32-24(34)16-18-8-10-21(36-2)11-9-18/h3-12,14,17,30-31H,13,15-16H2,1-2H3,(H,29,32,34)
InChIKeyHDOGDHUBEQTVGK-UHFFFAOYSA-N
XLogP5.35
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide (CID 155055724) is N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide is CSc1ccc(CC(=O)Nc2cc(-c3[nH]c4c(c3Nc3ccccc3)C(=O)N(C)CC4)ccn2)cc1.
What is the InChIKey of N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is HDOGDHUBEQTVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-33-15-13-22-25(28(33)35)27(30-20-6-4-3-5-7-20)26(31-22)19-12-14-29-23(17-19)32-24(34)16-18-8-10-21(36-2)11-9-18/h3-12,14,17,30-31H,13,15-16H2,1-2H3,(H,29,32,34).
What are the key properties of N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide?
N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 497.62 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-anilino-5-methyl-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 155055724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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