6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

C22H21N7O — CID 167449033

About 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone

6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (PubChem CID 167449033) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
• PubChem CID: 167449033
• Molecular Formula: C22H21N7O
• Molecular Weight: 399.46 g/mol
• Exact Mass: 399.18
• IUPAC Name: 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
• SMILES: O=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)nc2)c1)N1CCC2(CC1)CC2
• InChI: InChI=1S/C22H21N7O/c30-21(28-9-6-22(4-5-22)7-10-28)16-11-15-3-8-29(20(15)24-12-16)17-1-2-18(23-13-17)19-25-14-26-27-19/h1-3,8,11-14H,4-7,9-10H2,(H,25,26,27)
• InChIKey: PBMNEIREQKPCQG-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.46
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

The IUPAC name of 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone (CID 167449033) is 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone.

What is the SMILES notation for 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

The canonical SMILES for 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is O=C(c1cnc2c(ccn2-c2ccc(-c3ncn[nH]3)nc2)c1)N1CCC2(CC1)CC2.

What is the InChIKey of 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

The InChIKey is PBMNEIREQKPCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c30-21(28-9-6-22(4-5-22)7-10-28)16-11-15-3-8-29(20(15)24-12-16)17-1-2-18(23-13-17)19-25-14-26-27-19/h1-3,8,11-14H,4-7,9-10H2,(H,25,26,27).

What are the key properties of 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone?

6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone has a molecular weight of 399.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-azaspiro[2.5]octan-6-yl-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 167449033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).