N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

C45H52ClN7O4 — CID 21437001

About N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 21437001) has the molecular formula C45H52ClN7O4 and a molecular weight of 790.41 g/mol. Its IUPAC name is N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• PubChem CID: 21437001
• Molecular Formula: C45H52ClN7O4
• Molecular Weight: 790.41 g/mol
• Exact Mass: 789.38
• IUPAC Name: N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(N(C(N)=O)c2[nH]n(-c3c(C)cc(C)cc3Cl)c(=O)c2-n2cnc3ccccc32)c1
• InChI: InChI=1S/C45H52ClN7O4/c1-10-36(57-37-21-20-29(44(6,7)11-2)24-32(37)45(8,9)12-3)41(54)49-30-16-15-17-31(25-30)52(43(47)56)40-39(51-26-48-34-18-13-14-19-35(34)51)42(55)53(50-40)38-28(5)22-27(4)23-33(38)46/h13-26,36,50H,10-12H2,1-9H3,(H2,47,56)(H,49,54)
• InChIKey: HIJJWSGAYPSLMD-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 140.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.41
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The IUPAC name of N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (CID 21437001) is N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

What is the SMILES notation for N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The canonical SMILES for N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(N(C(N)=O)c2[nH]n(-c3c(C)cc(C)cc3Cl)c(=O)c2-n2cnc3ccccc32)c1.

What is the InChIKey of N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The InChIKey is HIJJWSGAYPSLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN7O4/c1-10-36(57-37-21-20-29(44(6,7)11-2)24-32(37)45(8,9)12-3)41(54)49-30-16-15-17-31(25-30)52(43(47)56)40-39(51-26-48-34-18-13-14-19-35(34)51)42(55)53(50-40)38-28(5)22-27(4)23-33(38)46/h13-26,36,50H,10-12H2,1-9H3,(H2,47,56)(H,49,54).

What are the key properties of N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 790.41 g/mol, XLogP of 10.16, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(benzimidazol-1-yl)-2-(2-chloro-4,6-dimethylphenyl)-3-oxo-1H-pyrazol-5-yl]-carbamoylamino]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 21437001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).