2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine

C59H50F2N14S2 — CID 145035059

About 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine

2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine (PubChem CID 145035059) has the molecular formula C59H50F2N14S2 and a molecular weight of 1057.28 g/mol. Its IUPAC name is 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145035059
• Molecular Formula: C59H50F2N14S2
• Molecular Weight: 1057.28 g/mol
• Exact Mass: 1056.38
• IUPAC Name: 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3nc4nccc(-c5cccs5)c4[nH]3)c2c1F)NC(=C)c1ccccc1.CC1CCN(Cc2cncc(-c3ncc4c(c3F)C(C)(c3nc5nccc(-c6cccs6)c5[nH]3)N4)c2)C1
• InChI: InChI=1S/C31H24FN7S.C28H26FN7S/c1-4-19(16-21(5-2)35-18(3)20-10-7-6-8-11-20)27-26(32)25-23(17-34-27)38-39-29(25)31-36-28-22(24-12-9-15-40-24)13-14-33-30(28)37-31;1-16-6-8-36(14-16)15-17-10-18(12-30-11-17)24-23(29)22-20(13-32-24)35-28(22,2)27-33-25-19(21-4-3-9-37-21)5-7-31-26(25)34-27/h4-17,35H,2-3H2,1H3,(H,38,39)(H,33,36,37);3-5,7,9-13,16,35H,6,8,14-15H2,1-2H3,(H,31,33,34)/b19-4+,21-16+
• InChIKey: CNGFHXQJNUWIDT-FCQKGGAJSA-N
• XLogP: 13.31
• TPSA: 177.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.28
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine?

The IUPAC name of 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine (CID 145035059) is 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3nc4nccc(-c5cccs5)c4[nH]3)c2c1F)NC(=C)c1ccccc1.CC1CCN(Cc2cncc(-c3ncc4c(c3F)C(C)(c3nc5nccc(-c6cccs6)c5[nH]3)N4)c2)C1.

What is the InChIKey of 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine?

The InChIKey is CNGFHXQJNUWIDT-FCQKGGAJSA-N. The full InChI is InChI=1S/C31H24FN7S.C28H26FN7S/c1-4-19(16-21(5-2)35-18(3)20-10-7-6-8-11-20)27-26(32)25-23(17-34-27)38-39-29(25)31-36-28-22(24-12-9-15-40-24)13-14-33-30(28)37-31;1-16-6-8-36(14-16)15-17-10-18(12-30-11-17)24-23(29)22-20(13-32-24)35-28(22,2)27-33-25-19(21-4-3-9-37-21)5-7-31-26(25)34-27/h4-17,35H,2-3H2,1H3,(H,38,39)(H,33,36,37);3-5,7,9-13,16,35H,6,8,14-15H2,1-2H3,(H,31,33,34)/b19-4+,21-16+;.

What are the key properties of 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine?

2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine has a molecular weight of 1057.28 g/mol, XLogP of 13.31, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-7-methyl-4-[5-[(3-methylpyrrolidin-1-yl)methyl]-3-pyridinyl]-3,8-diazabicyclo[4.2.0]octa-1,3,5-trien-7-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine;(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145035059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).