(4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

C₁₉H₁₆F₂N₈O — CID 156811043

About (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (PubChem CID 156811043) has the molecular formula C₁₉H₁₆F₂N₈O and a molecular weight of 410.39 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
• PubChem CID: 156811043
• Molecular Formula: C₁₉H₁₆F₂N₈O
• Molecular Weight: 410.39 g/mol
• Exact Mass: 410.14
• IUPAC Name: (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
• SMILES: O=C(c1cnc2c(ccn2-c2ccc(-c3nn[nH]n3)nc2)c1)N1CCC(F)(F)CC1
• InChI: InChI=1S/C19H16F2N8O/c20-19(21)4-7-28(8-5-19)18(30)13-9-12-3-6-29(17(12)23-10-13)14-1-2-15(22-11-14)16-24-26-27-25-16/h1-3,6,9-11H,4-5,7-8H2,(H,24,25,26,27)
• InChIKey: QUIXLLXOKNNGLW-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.39
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (CID 156811043) is (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is O=C(c1cnc2c(ccn2-c2ccc(-c3nn[nH]n3)nc2)c1)N1CCC(F)(F)CC1.

What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

The InChIKey is QUIXLLXOKNNGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N8O/c20-19(21)4-7-28(8-5-19)18(30)13-9-12-3-6-29(17(12)23-10-13)14-1-2-15(22-11-14)16-24-26-27-25-16/h1-3,6,9-11H,4-5,7-8H2,(H,24,25,26,27).

What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

(4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone has a molecular weight of 410.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluoropiperidin-1-yl)-[1-[6-(2H-tetrazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 156811043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156811043 — identifiers, structure, computed properties (public domain)

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