5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C46H44F4N10O4 — CID 146304308

About 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine

5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304308) has the molecular formula C46H44F4N10O4 and a molecular weight of 876.92 g/mol. Its IUPAC name is 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 146304308
• Molecular Formula: C46H44F4N10O4
• Molecular Weight: 876.92 g/mol
• Exact Mass: 876.35
• IUPAC Name: 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CN(CCCOc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cnn(C%10CNC%10)c9)cc78)c6F)C5)c4)cc23)c1F
• InChI: InChI=1S/C46H44F4N10O4/c1-61-37-11-38(62-2)42(48)35(41(37)47)9-27-15-54-45-33(27)8-26(14-53-45)30-18-57-60(22-30)32-23-58(24-32)5-4-6-64-40-12-39(63-3)43(49)36(44(40)50)10-28-16-55-46-34(28)7-25(13-52-46)29-17-56-59(21-29)31-19-51-20-31/h7-8,11-18,21-22,31-32,51H,4-6,9-10,19-20,23-24H2,1-3H3,(H,52,55)(H,53,54)
• InChIKey: KDNOWZUBUQUGJJ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 145.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.92
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 146304308) is 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CN(CCCOc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cnn(C%10CNC%10)c9)cc78)c6F)C5)c4)cc23)c1F.

What is the InChIKey of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is KDNOWZUBUQUGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F4N10O4/c1-61-37-11-38(62-2)42(48)35(41(37)47)9-27-15-54-45-33(27)8-26(14-53-45)30-18-57-60(22-30)32-23-58(24-32)5-4-6-64-40-12-39(63-3)43(49)36(44(40)50)10-28-16-55-46-34(28)7-25(13-52-46)29-17-56-59(21-29)31-19-51-20-31/h7-8,11-18,21-22,31-32,51H,4-6,9-10,19-20,23-24H2,1-3H3,(H,52,55)(H,53,54).

What are the key properties of 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine?

5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 876.92 g/mol, XLogP of 7.40, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(azetidin-3-yl)pyrazol-4-yl]-3-[[3-[3-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]propoxy]-2,6-difluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).