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

C34H33F4N11O4 — CID 138535382

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)ccc2n1CC(F)(F)C(F)(F)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C34H33F4N11O4/c1-5-48-26(11-18(3)44-48)29(52)42-31-40-22-13-20(15-50)7-9-24(22)46(31)16-33(35,36)34(37,38)17-47-25-10-8-21(28(39)51)14-23(25)41-32(47)43-30(53)27-12-19(4)45-49(27)6-2/h7-15H,5-6,16-17H2,1-4H3,(H2,39,51)(H,40,42,52)(H,41,43,53)
InChIKeyJCHVDHGZZITMBM-UHFFFAOYSA-N
MW735.70 g/mol
LogP4.82
Rot. Bonds13

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

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide (PubChem CID 138535382) has the molecular formula C34H33F4N11O4 and a molecular weight of 735.70 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide
PubChem CID138535382
Molecular FormulaC34H33F4N11O4
Molecular Weight735.70 g/mol
Exact Mass735.27
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)ccc2n1CC(F)(F)C(F)(F)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C34H33F4N11O4/c1-5-48-26(11-18(3)44-48)29(52)42-31-40-22-13-20(15-50)7-9-24(22)46(31)16-33(35,36)34(37,38)17-47-25-10-8-21(28(39)51)14-23(25)41-32(47)43-30(53)27-12-19(4)45-49(27)6-2/h7-15H,5-6,16-17H2,1-4H3,(H2,39,51)(H,40,42,52)(H,41,43,53)
InChIKeyJCHVDHGZZITMBM-UHFFFAOYSA-N
XLogP4.82
TPSA189.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.70
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide (CID 138535382) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)ccc2n1CC(F)(F)C(F)(F)Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide?
The InChIKey is JCHVDHGZZITMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N11O4/c1-5-48-26(11-18(3)44-48)29(52)42-31-40-22-13-20(15-50)7-9-24(22)46(31)16-33(35,36)34(37,38)17-47-25-10-8-21(28(39)51)14-23(25)41-32(47)43-30(53)27-12-19(4)45-49(27)6-2/h7-15H,5-6,16-17H2,1-4H3,(H2,39,51)(H,40,42,52)(H,41,43,53).
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide has a molecular weight of 735.70 g/mol, XLogP of 4.82, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 138535382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).