2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine

C28H22F3N7S — CID 137135487

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine (PubChem CID 137135487) has the molecular formula C28H22F3N7S and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine
• PubChem CID: 137135487
• Molecular Formula: C28H22F3N7S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.16
• IUPAC Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine
• SMILES: Cc1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)c(F)c45)[nH]c23)s1
• InChI: InChI=1S/C28H22F3N7S/c1-15-2-5-21(39-15)19-6-8-33-26-24(19)34-27(35-26)25-22-20(36-37-25)4-3-18(23(22)29)17-10-16(11-32-12-17)13-38-9-7-28(30,31)14-38/h2-6,8,10-12H,7,9,13-14H2,1H3,(H,36,37)(H,33,34,35)
• InChIKey: OIRACWGDYHNBFG-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine (CID 137135487) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine.

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

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine is Cc1ccc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)c(F)c45)[nH]c23)s1.

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

The InChIKey is OIRACWGDYHNBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7S/c1-15-2-5-21(39-15)19-6-8-33-26-24(19)34-27(35-26)25-22-20(36-37-25)4-3-18(23(22)29)17-10-16(11-32-12-17)13-38-9-7-28(30,31)14-38/h2-6,8,10-12H,7,9,13-14H2,1H3,(H,36,37)(H,33,34,35).

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

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 545.59 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-4-fluoro-1H-indazol-3-yl]-7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 137135487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).