1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine

C29H40F2N6 — CID 171097257

About 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine

1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine (PubChem CID 171097257) has the molecular formula C29H40F2N6 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine.

Molecular Properties

• Compound Name: 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine
• PubChem CID: 171097257
• Molecular Formula: C29H40F2N6
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.33
• IUPAC Name: 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine
• SMILES: C=C(NC(c1ccccc1)c1ccc(C(C)C)c(N)n1)C1CCCN1C.[H]/N=C(/C/C(CC=C)=N/[H])C(F)F
• InChI: InChI=1S/C22H30N4.C7H10F2N2/c1-15(2)18-12-13-19(25-22(18)23)21(17-9-6-5-7-10-17)24-16(3)20-11-8-14-26(20)4;1-2-3-5(10)4-6(11)7(8)9/h5-7,9-10,12-13,15,20-21,24H,3,8,11,14H2,1-2,4H3,(H2,23,25);2,7,10-11H,1,3-4H2/b;10-5+,11-6-
• InChIKey: ZTAUNECWHNEXHY-GREYZWQUSA-N
• XLogP: 6.33
• TPSA: 101.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine?

The IUPAC name of 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine (CID 171097257) is 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine.

What is the SMILES notation for 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine?

The canonical SMILES for 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine is C=C(NC(c1ccccc1)c1ccc(C(C)C)c(N)n1)C1CCCN1C.[H]/N=C(/C/C(CC=C)=N/[H])C(F)F.

What is the InChIKey of 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine?

The InChIKey is ZTAUNECWHNEXHY-GREYZWQUSA-N. The full InChI is InChI=1S/C22H30N4.C7H10F2N2/c1-15(2)18-12-13-19(25-22(18)23)21(17-9-6-5-7-10-17)24-16(3)20-11-8-14-26(20)4;1-2-3-5(10)4-6(11)7(8)9/h5-7,9-10,12-13,15,20-21,24H,3,8,11,14H2,1-2,4H3,(H2,23,25);2,7,10-11H,1,3-4H2/b;10-5+,11-6-.

What are the key properties of 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine?

1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine has a molecular weight of 510.68 g/mol, XLogP of 6.33, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 171097257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).