(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid

C19H19N7O3 — CID 121351624

About (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid

(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 121351624) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

• Compound Name: (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
• PubChem CID: 121351624
• Molecular Formula: C19H19N7O3
• Molecular Weight: 393.41 g/mol
• Exact Mass: 393.15
• IUPAC Name: (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
• SMILES: Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ccc4N4CCC[C@H]3C4)n[nH]c2n1
• InChI: InChI=1S/C19H19N7O3/c1-10-4-5-12-15(20-10)23-24-16(12)22-19(29)26-11-3-2-8-25(9-11)14-7-6-13(18(27)28)21-17(14)26/h4-7,11H,2-3,8-9H2,1H3,(H,27,28)(H2,20,22,23,24,29)/t11-/m0/s1
• InChIKey: ORLYZBVQUSIJOK-NSHDSACASA-N
• XLogP: 2.38
• TPSA: 127.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.41
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?

The IUPAC name of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid (CID 121351624) is (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid.

What is the SMILES notation for (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?

The canonical SMILES for (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid is Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ccc4N4CCC[C@H]3C4)n[nH]c2n1.

What is the InChIKey of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?

The InChIKey is ORLYZBVQUSIJOK-NSHDSACASA-N. The full InChI is InChI=1S/C19H19N7O3/c1-10-4-5-12-15(20-10)23-24-16(12)22-19(29)26-11-3-2-8-25(9-11)14-7-6-13(18(27)28)21-17(14)26/h4-7,11H,2-3,8-9H2,1H3,(H,27,28)(H2,20,22,23,24,29)/t11-/m0/s1.

What are the key properties of (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?

(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 393.41 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 121351624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).