1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone

C31H28FN7OS — CID 137134635

About 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone (PubChem CID 137134635) has the molecular formula C31H28FN7OS and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
• PubChem CID: 137134635
• Molecular Formula: C31H28FN7OS
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.21
• IUPAC Name: 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2ccnc3nc(-c4[nH]nc5c(F)cc(-c6cncc(CNCC7CCCC7)c6)cc45)[nH]c23)s1
• InChI: InChI=1S/C31H28FN7OS/c1-17(40)25-6-7-26(41-25)22-8-9-35-30-28(22)36-31(37-30)29-23-11-20(12-24(32)27(23)38-39-29)21-10-19(15-34-16-21)14-33-13-18-4-2-3-5-18/h6-12,15-16,18,33H,2-5,13-14H2,1H3,(H,38,39)(H,35,36,37)
• InChIKey: DKYNQTQXYJMCDE-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone (CID 137134635) is 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccnc3nc(-c4[nH]nc5c(F)cc(-c6cncc(CNCC7CCCC7)c6)cc45)[nH]c23)s1.

What is the InChIKey of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?

The InChIKey is DKYNQTQXYJMCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7OS/c1-17(40)25-6-7-26(41-25)22-8-9-35-30-28(22)36-31(37-30)29-23-11-20(12-24(32)27(23)38-39-29)21-10-19(15-34-16-21)14-33-13-18-4-2-3-5-18/h6-12,15-16,18,33H,2-5,13-14H2,1H3,(H,38,39)(H,35,36,37).

What are the key properties of 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone has a molecular weight of 565.68 g/mol, XLogP of 6.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137134635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).