N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane

C34H35FN6 — CID 145250481

About N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane

N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane (PubChem CID 145250481) has the molecular formula C34H35FN6 and a molecular weight of 546.69 g/mol. Its IUPAC name is N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane.

Molecular Properties

• Compound Name: N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane
• PubChem CID: 145250481
• Molecular Formula: C34H35FN6
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.29
• IUPAC Name: N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane
• SMILES: C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=C)C5CC5)c4)cc23)[nH]c1C.CC
• InChI: InChI=1S/C32H29FN6.C2H6/c1-5-6-27(22-9-18(2)10-25(33)11-22)28-14-30(37-20(28)4)31-29-13-24(16-35-32(29)39-38-31)23-12-26(17-34-15-23)36-19(3)21-7-8-21;1-2/h5-6,9-17,21,36-37H,1,3,7-8H2,2,4H3,(H,35,38,39);1-2H3/b27-6-
• InChIKey: NJEQHWXVOUXQIP-RQFFYKOKSA-N
• XLogP: 8.75
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
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 N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane?

The IUPAC name of N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane (CID 145250481) is N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane.

What is the SMILES notation for N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane?

The canonical SMILES for N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane is C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=C)C5CC5)c4)cc23)[nH]c1C.CC.

What is the InChIKey of N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane?

The InChIKey is NJEQHWXVOUXQIP-RQFFYKOKSA-N. The full InChI is InChI=1S/C32H29FN6.C2H6/c1-5-6-27(22-9-18(2)10-25(33)11-22)28-14-30(37-20(28)4)31-29-13-24(16-35-32(29)39-38-31)23-12-26(17-34-15-23)36-19(3)21-7-8-21;1-2/h5-6,9-17,21,36-37H,1,3,7-8H2,2,4H3,(H,35,38,39);1-2H3/b27-6-;.

What are the key properties of N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane?

N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane has a molecular weight of 546.69 g/mol, XLogP of 8.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane is sourced from PubChem (CID 145250481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).