(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide

C23H34F3N7O — CID 167022612

IUPAC(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide
SMILESCNC(=O)/C(N)=C(/C=C(\N)N1CCN(C(C)C)CC1)C(\N)=N\[C@H](C)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H34F3N7O/c1-13(2)32-8-10-33(11-9-32)18(27)12-17(20(28)23(34)30-4)22(29)31-14(3)15-6-5-7-16(19(15)24)21(25)26/h5-7,12-14,21H,8-11,27-28H2,1-4H3,(H2,29,31)(H,30,34)/b18-12+,20-17+/t14-/m1/s1
InChIKeyLJMJYQFDPPBAHF-NZJFUVBYSA-N
MW481.57 g/mol
LogP1.97
Rot. Bonds8

About (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide

(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide (PubChem CID 167022612) has the molecular formula C23H34F3N7O and a molecular weight of 481.57 g/mol. Its IUPAC name is (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide
PubChem CID167022612
Molecular FormulaC23H34F3N7O
Molecular Weight481.57 g/mol
Exact Mass481.28
IUPAC Name(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide
SMILESCNC(=O)/C(N)=C(/C=C(\N)N1CCN(C(C)C)CC1)C(\N)=N\[C@H](C)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H34F3N7O/c1-13(2)32-8-10-33(11-9-32)18(27)12-17(20(28)23(34)30-4)22(29)31-14(3)15-6-5-7-16(19(15)24)21(25)26/h5-7,12-14,21H,8-11,27-28H2,1-4H3,(H2,29,31)(H,30,34)/b18-12+,20-17+/t14-/m1/s1
InChIKeyLJMJYQFDPPBAHF-NZJFUVBYSA-N
XLogP1.97
TPSA126.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide (CID 167022612) is (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide is CNC(=O)/C(N)=C(/C=C(\N)N1CCN(C(C)C)CC1)C(\N)=N\[C@H](C)c1cccc(C(F)F)c1F.
What is the InChIKey of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide?
The InChIKey is LJMJYQFDPPBAHF-NZJFUVBYSA-N. The full InChI is InChI=1S/C23H34F3N7O/c1-13(2)32-8-10-33(11-9-32)18(27)12-17(20(28)23(34)30-4)22(29)31-14(3)15-6-5-7-16(19(15)24)21(25)26/h5-7,12-14,21H,8-11,27-28H2,1-4H3,(H2,29,31)(H,30,34)/b18-12+,20-17+/t14-/m1/s1.
What are the key properties of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide?
(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide has a molecular weight of 481.57 g/mol, XLogP of 1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(4-propan-2-ylpiperazin-1-yl)penta-2,4-dienamide is sourced from PubChem (CID 167022612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).