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]benzimidazole-5-carboxamide

C34H34F4N12O4 — CID 131999989

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]benzimidazole-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)ccc21
InChIInChI=1S/C34H34F4N12O4/c1-5-49-25(11-17(3)45-49)29(53)43-31-41-21-13-19(27(39)51)7-9-23(21)47(31)15-33(35,36)34(37,38)16-48-24-10-8-20(28(40)52)14-22(24)42-32(48)44-30(54)26-12-18(4)46-50(26)6-2/h7-14H,5-6,15-16H2,1-4H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)
InChIKeyUOBZCRIKWYQEEO-UHFFFAOYSA-N
MW750.72 g/mol
LogP4.11
Rot. Bonds13

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]benzimidazole-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]benzimidazole-5-carboxamide (PubChem CID 131999989) has the molecular formula C34H34F4N12O4 and a molecular weight of 750.72 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]benzimidazole-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]benzimidazole-5-carboxamide
PubChem CID131999989
Molecular FormulaC34H34F4N12O4
Molecular Weight750.72 g/mol
Exact Mass750.28
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]benzimidazole-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)ccc21
InChIInChI=1S/C34H34F4N12O4/c1-5-49-25(11-17(3)45-49)29(53)43-31-41-21-13-19(27(39)51)7-9-23(21)47(31)15-33(35,36)34(37,38)16-48-24-10-8-20(28(40)52)14-22(24)42-32(48)44-30(54)26-12-18(4)46-50(26)6-2/h7-14H,5-6,15-16H2,1-4H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)
InChIKeyUOBZCRIKWYQEEO-UHFFFAOYSA-N
XLogP4.11
TPSA215.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.72
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-methyl-1H-1,3-benzodiazol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646196
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-pyrazole-5-carboxamide
CID 23646205
STING agonist 2
CID 132000066
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1,2,4-triazol-1-ylmethyl)pyrazole-5-carboxamide
CID 44395404
N-((1-methyl-1H-benzo[d]imidazol-2-yl)methyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880124
2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propylbenzimidazole-5-carboxamide
CID 131987457
tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate
CID 131997673
2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide
CID 141718375
3-(Ethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67500189
3-(Ethylamino)-4-[4-[4-(1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67500389
3-Amino-4-[4-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67500723
3-Amino-4-{4-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 67500898

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]benzimidazole-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]benzimidazole-5-carboxamide (CID 131999989) 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]benzimidazole-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]benzimidazole-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]benzimidazole-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)ccc21.
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]benzimidazole-5-carboxamide?
The InChIKey is UOBZCRIKWYQEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N12O4/c1-5-49-25(11-17(3)45-49)29(53)43-31-41-21-13-19(27(39)51)7-9-23(21)47(31)15-33(35,36)34(37,38)16-48-24-10-8-20(28(40)52)14-22(24)42-32(48)44-30(54)26-12-18(4)46-50(26)6-2/h7-14H,5-6,15-16H2,1-4H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54).
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]benzimidazole-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]benzimidazole-5-carboxamide has a molecular weight of 750.72 g/mol, XLogP of 4.11, 13 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]benzimidazole-5-carboxamide is sourced from PubChem (CID 131999989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).