4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide

C32H42FN5O — CID 177353968

About 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide

4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide (PubChem CID 177353968) has the molecular formula C32H42FN5O and a molecular weight of 531.72 g/mol. Its IUPAC name is 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
• PubChem CID: 177353968
• Molecular Formula: C32H42FN5O
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.34
• IUPAC Name: 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
• SMILES: CC(/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(=O)N(C)C)cc2F)CC1)=C(\C=C/N(C)C)c1ccc(N)cn1
• InChI: InChI=1S/C32H42FN5O/c1-21(17-22(2)28(13-14-36(5)6)30-10-9-27(34)20-35-30)24(4)38-15-11-25(12-16-38)31-23(3)18-26(19-29(31)33)32(39)37(7)8/h9-11,13-14,17-20,24H,12,15-16,34H2,1-8H3/b14-13-,21-17+,28-22-
• InChIKey: XERBRFBLCPYUQC-VHQGIDHNSA-N
• XLogP: 5.79
• TPSA: 65.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

The IUPAC name of 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide (CID 177353968) is 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide.

What is the SMILES notation for 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

The canonical SMILES for 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide is CC(/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(=O)N(C)C)cc2F)CC1)=C(\C=C/N(C)C)c1ccc(N)cn1.

What is the InChIKey of 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

The InChIKey is XERBRFBLCPYUQC-VHQGIDHNSA-N. The full InChI is InChI=1S/C32H42FN5O/c1-21(17-22(2)28(13-14-36(5)6)30-10-9-27(34)20-35-30)24(4)38-15-11-25(12-16-38)31-23(3)18-26(19-29(31)33)32(39)37(7)8/h9-11,13-14,17-20,24H,12,15-16,34H2,1-8H3/b14-13-,21-17+,28-22-.

What are the key properties of 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide has a molecular weight of 531.72 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(3E,5Z,7Z)-6-(5-amino-2-pyridinyl)-8-(dimethylamino)-3,5-dimethylocta-3,5,7-trien-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide is sourced from PubChem (CID 177353968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).