1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C35H36F4N12O4 — CID 131999990

IUPAC1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CC(F)(F)C(F)(F)Cn2c(NC(=O)c3cc(C)nn3CC)nc3cc(C(N)=O)ccc32)n(CC)n1
InChIInChI=1S/C35H36F4N12O4/c1-5-21-15-27(51(7-3)47-21)31(55)45-33-43-23-14-20(29(41)53)9-11-25(23)49(33)17-35(38,39)34(36,37)16-48-24-10-8-19(28(40)52)13-22(24)42-32(48)44-30(54)26-12-18(4)46-50(26)6-2/h8-15H,5-7,16-17H2,1-4H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55)
InChIKeyDCJNQYQKHLEJCK-UHFFFAOYSA-N
MW764.74 g/mol
LogP4.36
Rot. Bonds14

About 1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 131999990) has the molecular formula C35H36F4N12O4 and a molecular weight of 764.74 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
PubChem CID131999990
Molecular FormulaC35H36F4N12O4
Molecular Weight764.74 g/mol
Exact Mass764.29
IUPAC Name1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CC(F)(F)C(F)(F)Cn2c(NC(=O)c3cc(C)nn3CC)nc3cc(C(N)=O)ccc32)n(CC)n1
InChIInChI=1S/C35H36F4N12O4/c1-5-21-15-27(51(7-3)47-21)31(55)45-33-43-23-14-20(29(41)53)9-11-25(23)49(33)17-35(38,39)34(36,37)16-48-24-10-8-19(28(40)52)13-22(24)42-32(48)44-30(54)26-12-18(4)46-50(26)6-2/h8-15H,5-7,16-17H2,1-4H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55)
InChIKeyDCJNQYQKHLEJCK-UHFFFAOYSA-N
XLogP4.36
TPSA215.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.74
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 131999990) is 1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCc1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CC(F)(F)C(F)(F)Cn2c(NC(=O)c3cc(C)nn3CC)nc3cc(C(N)=O)ccc32)n(CC)n1.
What is the InChIKey of 1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The InChIKey is DCJNQYQKHLEJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F4N12O4/c1-5-21-15-27(51(7-3)47-21)31(55)45-33-43-23-14-20(29(41)53)9-11-25(23)49(33)17-35(38,39)34(36,37)16-48-24-10-8-19(28(40)52)13-22(24)42-32(48)44-30(54)26-12-18(4)46-50(26)6-2/h8-15H,5-7,16-17H2,1-4H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55).
What are the key properties of 1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 764.74 g/mol, XLogP of 4.36, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 131999990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).