1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide

C23H28F4N6O — CID 89214240

IUPAC1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
SMILESC=C(N)/C(F)=C\N=C(/N)n1cc(C(=O)NCC(CC(C)C)c2ccc(C(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C23H28F4N6O/c1-13(2)9-17(16-5-7-18(8-6-16)23(25,26)27)10-30-21(34)19-12-33(32-15(19)4)22(29)31-11-20(24)14(3)28/h5-8,11-13,17H,3,9-10,28H2,1-2,4H3,(H2,29,31)(H,30,34)/b20-11+
InChIKeyZIKMSMOIUYNABB-RGVLZGJSSA-N
MW480.51 g/mol
LogP4.22
Rot. Bonds8

About 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide

1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide (PubChem CID 89214240) has the molecular formula C23H28F4N6O and a molecular weight of 480.51 g/mol. Its IUPAC name is 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
PubChem CID89214240
Molecular FormulaC23H28F4N6O
Molecular Weight480.51 g/mol
Exact Mass480.23
IUPAC Name1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide
SMILESC=C(N)/C(F)=C\N=C(/N)n1cc(C(=O)NCC(CC(C)C)c2ccc(C(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C23H28F4N6O/c1-13(2)9-17(16-5-7-18(8-6-16)23(25,26)27)10-30-21(34)19-12-33(32-15(19)4)22(29)31-11-20(24)14(3)28/h5-8,11-13,17H,3,9-10,28H2,1-2,4H3,(H2,29,31)(H,30,34)/b20-11+
InChIKeyZIKMSMOIUYNABB-RGVLZGJSSA-N
XLogP4.22
TPSA111.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide (CID 89214240) is 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide is C=C(N)/C(F)=C\N=C(/N)n1cc(C(=O)NCC(CC(C)C)c2ccc(C(F)(F)F)cc2)c(C)n1.
What is the InChIKey of 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
The InChIKey is ZIKMSMOIUYNABB-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H28F4N6O/c1-13(2)9-17(16-5-7-18(8-6-16)23(25,26)27)10-30-21(34)19-12-33(32-15(19)4)22(29)31-11-20(24)14(3)28/h5-8,11-13,17H,3,9-10,28H2,1-2,4H3,(H2,29,31)(H,30,34)/b20-11+.
What are the key properties of 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide?
1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[(1E)-3-amino-2-fluorobuta-1,3-dienyl]carbamimidoyl]-3-methyl-N-[4-methyl-2-[4-(trifluoromethyl)phenyl]pentyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89214240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).