(E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine

C27H32F2N6 — CID 147854081

About (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine

(E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine (PubChem CID 147854081) has the molecular formula C27H32F2N6 and a molecular weight of 478.59 g/mol. Its IUPAC name is (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine.

Molecular Properties

• Compound Name: (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine
• PubChem CID: 147854081
• Molecular Formula: C27H32F2N6
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.27
• IUPAC Name: (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine
• SMILES: C=C1CCN(CC)C/C1=C/C=C(\N)Nc1cc(-c2cc(F)c3nc(C)n(C(C)C)c3c2)c(F)cn1
• InChI: InChI=1S/C27H32F2N6/c1-6-34-10-9-17(4)19(15-34)7-8-25(30)33-26-13-21(23(29)14-31-26)20-11-22(28)27-24(12-20)35(16(2)3)18(5)32-27/h7-8,11-14,16H,4,6,9-10,15,30H2,1-3,5H3,(H,31,33)/b19-7-,25-8+
• InChIKey: HVJWNJGKWQFEQY-BSYQOFOHSA-N
• XLogP: 5.69
• TPSA: 72.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine?

The IUPAC name of (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine (CID 147854081) is (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine.

What is the SMILES notation for (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine?

The canonical SMILES for (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine is C=C1CCN(CC)C/C1=C/C=C(\N)Nc1cc(-c2cc(F)c3nc(C)n(C(C)C)c3c2)c(F)cn1.

What is the InChIKey of (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine?

The InChIKey is HVJWNJGKWQFEQY-BSYQOFOHSA-N. The full InChI is InChI=1S/C27H32F2N6/c1-6-34-10-9-17(4)19(15-34)7-8-25(30)33-26-13-21(23(29)14-31-26)20-11-22(28)27-24(12-20)35(16(2)3)18(5)32-27/h7-8,11-14,16H,4,6,9-10,15,30H2,1-3,5H3,(H,31,33)/b19-7-,25-8+.

What are the key properties of (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine?

(E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine has a molecular weight of 478.59 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3E)-3-(1-ethyl-4-methylidenepiperidin-3-ylidene)-1-N'-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]prop-1-ene-1,1-diamine is sourced from PubChem (CID 147854081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).