(3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine

C40H48FN7 — CID 145250122

About (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145250122) has the molecular formula C40H48FN7 and a molecular weight of 645.87 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145250122
• Molecular Formula: C40H48FN7
• Molecular Weight: 645.87 g/mol
• Exact Mass: 645.40
• IUPAC Name: (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2n[nH]c(C3Cc4c(cccc4-c4cc(F)cc(CCCN(C)C)c4)N3)c2n1)NC(=C)CC1CCNCC1
• InChI: InChI=1S/C40H48FN7/c1-6-29(24-32(7-2)43-26(3)20-27-15-17-42-18-16-27)35-13-14-37-39(45-35)40(47-46-37)38-25-34-33(11-8-12-36(34)44-38)30-21-28(22-31(41)23-30)10-9-19-48(4)5/h6-8,11-14,21-24,27,38,42-44H,2-3,9-10,15-20,25H2,1,4-5H3,(H,46,47)/b29-6+,32-24+
• InChIKey: MEXCUBPMGDFUSZ-SKWYTOBUSA-N
• XLogP: 7.93
• TPSA: 80.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.87
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145250122) is (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2n[nH]c(C3Cc4c(cccc4-c4cc(F)cc(CCCN(C)C)c4)N3)c2n1)NC(=C)CC1CCNCC1.

What is the InChIKey of (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The InChIKey is MEXCUBPMGDFUSZ-SKWYTOBUSA-N. The full InChI is InChI=1S/C40H48FN7/c1-6-29(24-32(7-2)43-26(3)20-27-15-17-42-18-16-27)35-13-14-37-39(45-35)40(47-46-37)38-25-34-33(11-8-12-36(34)44-38)30-21-28(22-31(41)23-30)10-9-19-48(4)5/h6-8,11-14,21-24,27,38,42-44H,2-3,9-10,15-20,25H2,1,4-5H3,(H,46,47)/b29-6+,32-24+.

What are the key properties of (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 645.87 g/mol, XLogP of 7.93, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-2,3-dihydro-1H-indol-2-yl]-2H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145250122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).