1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide

C37H40F4N12O4 — CID 138524043

IUPAC1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC(F)(F)C(F)(F)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(C(C)C)c21
InChIInChI=1S/C37H40F4N12O4/c1-7-52-27(11-19(5)48-52)32(56)46-34-44-24-14-21(30(42)54)9-10-26(24)50(34)16-36(38,39)37(40,41)17-51-29-23(18(3)4)13-22(31(43)55)15-25(29)45-35(51)47-33(57)28-12-20(6)49-53(28)8-2/h9-15,18H,7-8,16-17H2,1-6H3,(H2,42,54)(H2,43,55)(H,44,46,56)(H,45,47,57)
InChIKeyJQINMKNZJXBQMO-UHFFFAOYSA-N
MW792.80 g/mol
LogP5.23
Rot. Bonds14

About 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 138524043) has the molecular formula C37H40F4N12O4 and a molecular weight of 792.80 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID138524043
Molecular FormulaC37H40F4N12O4
Molecular Weight792.80 g/mol
Exact Mass792.32
IUPAC Name1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC(F)(F)C(F)(F)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(C(C)C)c21
InChIInChI=1S/C37H40F4N12O4/c1-7-52-27(11-19(5)48-52)32(56)46-34-44-24-14-21(30(42)54)9-10-26(24)50(34)16-36(38,39)37(40,41)17-51-29-23(18(3)4)13-22(31(43)55)15-25(29)45-35(51)47-33(57)28-12-20(6)49-53(28)8-2/h9-15,18H,7-8,16-17H2,1-6H3,(H2,42,54)(H2,43,55)(H,44,46,56)(H,45,47,57)
InChIKeyJQINMKNZJXBQMO-UHFFFAOYSA-N
XLogP5.23
TPSA215.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.80
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide (CID 138524043) is 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC(F)(F)C(F)(F)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(C(C)C)c21.
What is the InChIKey of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is JQINMKNZJXBQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F4N12O4/c1-7-52-27(11-19(5)48-52)32(56)46-34-44-24-14-21(30(42)54)9-10-26(24)50(34)16-36(38,39)37(40,41)17-51-29-23(18(3)4)13-22(31(43)55)15-25(29)45-35(51)47-33(57)28-12-20(6)49-53(28)8-2/h9-15,18H,7-8,16-17H2,1-6H3,(H2,42,54)(H2,43,55)(H,44,46,56)(H,45,47,57).
What are the key properties of 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide?
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 792.80 g/mol, XLogP of 5.23, 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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 138524043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).