3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine

C27H22FN5O — CID 137033010

About 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine

3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137033010) has the molecular formula C27H22FN5O and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 137033010
• Molecular Formula: C27H22FN5O
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.18
• IUPAC Name: 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C=C(/c1cc(F)cc(OC)c1)c1cc(-c2n[nH]c3cnc(-c4ccncc4)cc23)[nH]c1C
• InChI: InChI=1S/C27H22FN5O/c1-4-5-21(18-10-19(28)12-20(11-18)34-3)22-13-25(31-16(22)2)27-23-14-24(17-6-8-29-9-7-17)30-15-26(23)32-33-27/h4-15,31H,1H2,2-3H3,(H,32,33)/b21-5-
• InChIKey: SFZONDIINCEQKK-SQFVCTCFSA-N
• XLogP: 6.09
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine (CID 137033010) is 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine is C=C/C=C(/c1cc(F)cc(OC)c1)c1cc(-c2n[nH]c3cnc(-c4ccncc4)cc23)[nH]c1C.

What is the InChIKey of 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is SFZONDIINCEQKK-SQFVCTCFSA-N. The full InChI is InChI=1S/C27H22FN5O/c1-4-5-21(18-10-19(28)12-20(11-18)34-3)22-13-25(31-16(22)2)27-23-14-24(17-6-8-29-9-7-17)30-15-26(23)32-33-27/h4-15,31H,1H2,2-3H3,(H,32,33)/b21-5-.

What are the key properties of 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine?

3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 451.51 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137033010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).