[2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid

C28H27N9O3 — CID 175589561

About [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid

[2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid (PubChem CID 175589561) has the molecular formula C28H27N9O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid
• PubChem CID: 175589561
• Molecular Formula: C28H27N9O3
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.22
• IUPAC Name: [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid
• SMILES: CC(C)N(C)c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nncn3-c3ccc(C#N)cc3)n1)C2=O
• InChI: InChI=1S/C28H27N9O3/c1-17(2)35(4)25-12-20-21(23(32-25)15-34(3)28(39)40)14-36(27(20)38)24-7-5-6-22(31-24)26-33-30-16-37(26)19-10-8-18(13-29)9-11-19/h5-12,16-17H,14-15H2,1-4H3,(H,39,40)
• InChIKey: COKVIWCNGBYQJC-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 144.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid?

The IUPAC name of [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid (CID 175589561) is [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid.

What is the SMILES notation for [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid?

The canonical SMILES for [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid is CC(C)N(C)c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nncn3-c3ccc(C#N)cc3)n1)C2=O.

What is the InChIKey of [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid?

The InChIKey is COKVIWCNGBYQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O3/c1-17(2)35(4)25-12-20-21(23(32-25)15-34(3)28(39)40)14-36(27(20)38)24-7-5-6-22(31-24)26-33-30-16-37(26)19-10-8-18(13-29)9-11-19/h5-12,16-17H,14-15H2,1-4H3,(H,39,40).

What are the key properties of [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid?

[2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid has a molecular weight of 537.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 175589561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).