5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine

C37H44F2N4S — CID 145038096

About 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine

5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine (PubChem CID 145038096) has the molecular formula C37H44F2N4S and a molecular weight of 614.85 g/mol. Its IUPAC name is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine
• PubChem CID: 145038096
• Molecular Formula: C37H44F2N4S
• Molecular Weight: 614.85 g/mol
• Exact Mass: 614.33
• IUPAC Name: 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine
• SMILES: C=C/C=C(C(\C)=C(/C)NC(=C)C(=C)c1cc(C(/C=C(\C=C)CN2CCC(F)(F)C2)=C/C)cnc1NC)/c1ccc(C(=C)C)s1
• InChI: InChI=1S/C37H44F2N4S/c1-11-14-32(35-16-15-34(44-35)24(4)5)25(6)27(8)42-28(9)26(7)33-20-31(21-41-36(33)40-10)30(13-3)19-29(12-2)22-43-18-17-37(38,39)23-43/h11-16,19-21,42H,1-2,4,7,9,17-18,22-23H2,3,5-6,8,10H3,(H,40,41)/b27-25+,29-19+,30-13+,32-14+
• InChIKey: CXTAAJXLRUWBEJ-JNALSGSXSA-N
• XLogP: 9.75
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.85
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
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 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine?

The IUPAC name of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine (CID 145038096) is 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine.

What is the SMILES notation for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine?

The canonical SMILES for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine is C=C/C=C(C(\C)=C(/C)NC(=C)C(=C)c1cc(C(/C=C(\C=C)CN2CCC(F)(F)C2)=C/C)cnc1NC)/c1ccc(C(=C)C)s1.

What is the InChIKey of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine?

The InChIKey is CXTAAJXLRUWBEJ-JNALSGSXSA-N. The full InChI is InChI=1S/C37H44F2N4S/c1-11-14-32(35-16-15-34(44-35)24(4)5)25(6)27(8)42-28(9)26(7)33-20-31(21-41-36(33)40-10)30(13-3)19-29(12-2)22-43-18-17-37(38,39)23-43/h11-16,19-21,42H,1-2,4,7,9,17-18,22-23H2,3,5-6,8,10H3,(H,40,41)/b27-25+,29-19+,30-13+,32-14+.

What are the key properties of 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine?

5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine has a molecular weight of 614.85 g/mol, XLogP of 9.75, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine is sourced from PubChem (CID 145038096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).