1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone

C30H27N7OS — CID 137364754

About 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137364754) has the molecular formula C30H27N7OS and a molecular weight of 533.66 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137364754
• Molecular Formula: C30H27N7OS
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.20
• IUPAC Name: 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)s1
• InChI: InChI=1S/C30H27N7OS/c1-18(38)27-7-8-28(39-27)22-15-32-16-26-21(22)12-25(33-26)30-29-24(35-36-30)6-5-23(34-29)20-11-19(13-31-14-20)17-37-9-3-2-4-10-37/h5-8,11-16,33H,2-4,9-10,17H2,1H3,(H,35,36)
• InChIKey: SDMOOAPEYSZNQP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137364754) is 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)s1.

What is the InChIKey of 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is SDMOOAPEYSZNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7OS/c1-18(38)27-7-8-28(39-27)22-15-32-16-26-21(22)12-25(33-26)30-29-24(35-36-30)6-5-23(34-29)20-11-19(13-31-14-20)17-37-9-3-2-4-10-37/h5-8,11-16,33H,2-4,9-10,17H2,1H3,(H,35,36).

What are the key properties of 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 533.66 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137364754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).