2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine

C28H22F3N7S — CID 136936287

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine (PubChem CID 136936287) 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]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine
• PubChem CID: 136936287
• 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]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine
• SMILES: Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1
• InChI: InChI=1S/C28H22F3N7S/c1-15-2-3-23(39-15)26-25-21(4-6-33-26)34-27(35-25)24-19-9-18(20(29)10-22(19)36-37-24)17-8-16(11-32-12-17)13-38-7-5-28(30,31)14-38/h2-4,6,8-12H,5,7,13-14H2,1H3,(H,34,35)(H,36,37)
• InChIKey: FDSQNTHHCCUMAP-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]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine (CID 136936287) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine is Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)s1.

What is the InChIKey of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine?

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

What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine?

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]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]-6-fluoro-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 136936287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).