acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine

C31H31FN6 — CID 145034000

About acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine

acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine (PubChem CID 145034000) has the molecular formula C31H31FN6 and a molecular weight of 506.63 g/mol. Its IUPAC name is acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine.

Molecular Properties

• Compound Name: acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
• PubChem CID: 145034000
• Molecular Formula: C31H31FN6
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.26
• IUPAC Name: acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
• SMILES: C#C.C=C(CCC)Nc1cncc(C(=C)/C(F)=C(\C=C/C)Cc2nc3c(-c4ccncc4)nccc3[nH]2)c1
• InChI: InChI=1S/C29H29FN6.C2H2/c1-5-7-19(3)34-24-15-23(17-32-18-24)20(4)27(30)22(8-6-2)16-26-35-25-11-14-33-28(29(25)36-26)21-9-12-31-13-10-21;1-2/h6,8-15,17-18,34H,3-5,7,16H2,1-2H3,(H,35,36);1-2H/b8-6-,27-22-
• InChIKey: NEUZMZUYADSFSO-ROMSMCODSA-N
• XLogP: 7.45
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The IUPAC name of acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine (CID 145034000) is acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine.

What is the SMILES notation for acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The canonical SMILES for acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine is C#C.C=C(CCC)Nc1cncc(C(=C)/C(F)=C(\C=C/C)Cc2nc3c(-c4ccncc4)nccc3[nH]2)c1.

What is the InChIKey of acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The InChIKey is NEUZMZUYADSFSO-ROMSMCODSA-N. The full InChI is InChI=1S/C29H29FN6.C2H2/c1-5-7-19(3)34-24-15-23(17-32-18-24)20(4)27(30)22(8-6-2)16-26-35-25-11-14-33-28(29(25)36-26)21-9-12-31-13-10-21;1-2/h6,8-15,17-18,34H,3-5,7,16H2,1-2H3,(H,35,36);1-2H/b8-6-,27-22-;.

What are the key properties of acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine has a molecular weight of 506.63 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;5-[(3E,5Z)-3-fluoro-4-[(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]hepta-1,3,5-trien-2-yl]-N-pent-1-en-2-ylpyridin-3-amine is sourced from PubChem (CID 145034000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).