1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

C30H28N8OS — CID 137312046

About 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137312046) has the molecular formula C30H28N8OS and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137312046
• Molecular Formula: C30H28N8OS
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)nc45)nc23)s1
• InChI: InChI=1S/C30H28N8OS/c1-17(39)24-8-9-25(40-24)28-26-22(10-11-33-28)35-30(36-26)29-27-23(37-38-29)7-6-21(34-27)20-12-19(15-32-16-20)14-31-13-18-4-2-3-5-18/h6-12,15-16,18,31H,2-5,13-14H2,1H3,(H,35,36)(H,37,38)
• InChIKey: QGYMRXRCEYYKIU-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137312046) is 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

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

The canonical SMILES for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)nc45)nc23)s1.

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

The InChIKey is QGYMRXRCEYYKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8OS/c1-17(39)24-8-9-25(40-24)28-26-22(10-11-33-28)35-30(36-26)29-27-23(37-38-29)7-6-21(34-27)20-12-19(15-32-16-20)14-31-13-18-4-2-3-5-18/h6-12,15-16,18,31H,2-5,13-14H2,1H3,(H,35,36)(H,37,38).

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

1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 548.68 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137312046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).