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

C35H38F2N12O4 — CID 134432246

IUPAC1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCC(F)(F)CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C35H38F2N12O4/c1-5-48-27(15-19(3)44-48)31(52)42-33-40-23-17-21(29(38)50)7-9-25(23)46(33)13-11-35(36,37)12-14-47-26-10-8-22(30(39)51)18-24(26)41-34(47)43-32(53)28-16-20(4)45-49(28)6-2/h7-10,15-18H,5-6,11-14H2,1-4H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53)
InChIKeyMQUZFTYYZKDNRR-UHFFFAOYSA-N
MW728.76 g/mol
LogP4.25
Rot. Bonds14

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

1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 134432246) has the molecular formula C35H38F2N12O4 and a molecular weight of 728.76 g/mol. Its IUPAC name is 1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
PubChem CID134432246
Molecular FormulaC35H38F2N12O4
Molecular Weight728.76 g/mol
Exact Mass728.31
IUPAC Name1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCC(F)(F)CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C35H38F2N12O4/c1-5-48-27(15-19(3)44-48)31(52)42-33-40-23-17-21(29(38)50)7-9-25(23)46(33)13-11-35(36,37)12-14-47-26-10-8-22(30(39)51)18-24(26)41-34(47)43-32(53)28-16-20(4)45-49(28)6-2/h7-10,15-18H,5-6,11-14H2,1-4H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53)
InChIKeyMQUZFTYYZKDNRR-UHFFFAOYSA-N
XLogP4.25
TPSA215.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.76
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 134432246) is 1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCC(F)(F)CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The InChIKey is MQUZFTYYZKDNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N12O4/c1-5-48-27(15-19(3)44-48)31(52)42-33-40-23-17-21(29(38)50)7-9-25(23)46(33)13-11-35(36,37)12-14-47-26-10-8-22(30(39)51)18-24(26)41-34(47)43-32(53)28-16-20(4)45-49(28)6-2/h7-10,15-18H,5-6,11-14H2,1-4H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53).
What are the key properties of 1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 728.76 g/mol, XLogP of 4.25, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-3,3-difluoropentyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 134432246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).