2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine

C27H21F2N7S — CID 137135452

About 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine

2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine (PubChem CID 137135452) has the molecular formula C27H21F2N7S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine
• PubChem CID: 137135452
• Molecular Formula: C27H21F2N7S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.15
• IUPAC Name: 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine
• SMILES: Fc1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)c(F)c45)[nH]c23)s1
• InChI: InChI=1S/C27H21F2N7S/c28-21-6-5-20(37-21)18-7-8-31-26-24(18)32-27(33-26)25-22-19(34-35-25)4-3-17(23(22)29)16-11-15(12-30-13-16)14-36-9-1-2-10-36/h3-8,11-13H,1-2,9-10,14H2,(H,34,35)(H,31,32,33)
• InChIKey: PHSWKIALXWSVGS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine (CID 137135452) is 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine is Fc1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)c(F)c45)[nH]c23)s1.

What is the InChIKey of 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine?

The InChIKey is PHSWKIALXWSVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7S/c28-21-6-5-20(37-21)18-7-8-31-26-24(18)32-27(33-26)25-22-19(34-35-25)4-3-17(23(22)29)16-11-15(12-30-13-16)14-36-9-1-2-10-36/h3-8,11-13H,1-2,9-10,14H2,(H,34,35)(H,31,32,33).

What are the key properties of 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine?

2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 513.58 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 137135452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).