4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide

C20H25N5O4S — CID 67238350

IUPAC4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide
SMILESCC(C)CC(Nc1cc2c(c(Nc3cccc(S(C)(=O)=O)c3)n1)C(=O)NC2)C(N)=O
InChIInChI=1S/C20H25N5O4S/c1-11(2)7-15(18(21)26)24-16-8-12-10-22-20(27)17(12)19(25-16)23-13-5-4-6-14(9-13)30(3,28)29/h4-6,8-9,11,15H,7,10H2,1-3H3,(H2,21,26)(H,22,27)(H2,23,24,25)
InChIKeyIZLQWNFMZKOICR-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.78
Rot. Bonds8

About 4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide

4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide (PubChem CID 67238350) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide.

Molecular Properties

Compound Name4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide
PubChem CID67238350
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide
SMILESCC(C)CC(Nc1cc2c(c(Nc3cccc(S(C)(=O)=O)c3)n1)C(=O)NC2)C(N)=O
InChIInChI=1S/C20H25N5O4S/c1-11(2)7-15(18(21)26)24-16-8-12-10-22-20(27)17(12)19(25-16)23-13-5-4-6-14(9-13)30(3,28)29/h4-6,8-9,11,15H,7,10H2,1-3H3,(H2,21,26)(H,22,27)(H2,23,24,25)
InChIKeyIZLQWNFMZKOICR-UHFFFAOYSA-N
XLogP1.78
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide?
The IUPAC name of 4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide (CID 67238350) is 4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide.
What is the SMILES notation for 4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide?
The canonical SMILES for 4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide is CC(C)CC(Nc1cc2c(c(Nc3cccc(S(C)(=O)=O)c3)n1)C(=O)NC2)C(N)=O.
What is the InChIKey of 4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide?
The InChIKey is IZLQWNFMZKOICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-11(2)7-15(18(21)26)24-16-8-12-10-22-20(27)17(12)19(25-16)23-13-5-4-6-14(9-13)30(3,28)29/h4-6,8-9,11,15H,7,10H2,1-3H3,(H2,21,26)(H,22,27)(H2,23,24,25).
What are the key properties of 4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide?
4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide has a molecular weight of 431.52 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]pentanamide is sourced from PubChem (CID 67238350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).