(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate

C22H25F3N8O4 — CID 160826397

About (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate

(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate (PubChem CID 160826397) has the molecular formula C22H25F3N8O4 and a molecular weight of 522.49 g/mol. Its IUPAC name is (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate.

Molecular Properties

• Compound Name: (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate
• PubChem CID: 160826397
• Molecular Formula: C22H25F3N8O4
• Molecular Weight: 522.49 g/mol
• Exact Mass: 522.20
• IUPAC Name: (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate
• SMILES: Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H](CO)C(F)(F)F)ncc4N4CCC[C@H]3C4)n[nH]c2n1.O
• InChI: InChI=1S/C22H23F3N8O3.H2O/c1-11-4-5-14-17(27-11)30-31-18(14)29-21(36)33-13-3-2-6-32(9-13)15-8-26-19(28-20(15)33)16(35)7-12(10-34)22(23,24)25;/h4-5,8,12-13,34H,2-3,6-7,9-10H2,1H3,(H2,27,29,30,31,36);1H2/t12-,13-;/m0./s1
• InChIKey: AKURKTZMRORAFO-QNTKWALQSA-N
• XLogP: 2.00
• TPSA: 171.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.49
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate?

The IUPAC name of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate (CID 160826397) is (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate.

What is the SMILES notation for (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate?

The canonical SMILES for (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate is Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H](CO)C(F)(F)F)ncc4N4CCC[C@H]3C4)n[nH]c2n1.O.

What is the InChIKey of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate?

The InChIKey is AKURKTZMRORAFO-QNTKWALQSA-N. The full InChI is InChI=1S/C22H23F3N8O3.H2O/c1-11-4-5-14-17(27-11)30-31-18(14)29-21(36)33-13-3-2-6-32(9-13)15-8-26-19(28-20(15)33)16(35)7-12(10-34)22(23,24)25;/h4-5,8,12-13,34H,2-3,6-7,9-10H2,1H3,(H2,27,29,30,31,36);1H2/t12-,13-;/m0./s1.

What are the key properties of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate?

(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate has a molecular weight of 522.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;hydrate is sourced from PubChem (CID 160826397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).