2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide

C33H35N7O5 — CID 175550862

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCC(=O)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H35N7O5/c1-4-40-27(17-21(2)38-40)32(43)37-33-36-26-18-23(31(34)42)19-28(44-3)30(26)39(33)16-8-11-29(41)35-20-22-12-14-25(15-13-22)45-24-9-6-5-7-10-24/h5-7,9-10,12-15,17-19H,4,8,11,16,20H2,1-3H3,(H2,34,42)(H,35,41)(H,36,37,43)
InChIKeyAMHCPWYRTXYAQF-UHFFFAOYSA-N
MW609.69 g/mol
LogP4.81
Rot. Bonds13

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide (PubChem CID 175550862) has the molecular formula C33H35N7O5 and a molecular weight of 609.69 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide
PubChem CID175550862
Molecular FormulaC33H35N7O5
Molecular Weight609.69 g/mol
Exact Mass609.27
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCC(=O)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H35N7O5/c1-4-40-27(17-21(2)38-40)32(43)37-33-36-26-18-23(31(34)42)19-28(44-3)30(26)39(33)16-8-11-29(41)35-20-22-12-14-25(15-13-22)45-24-9-6-5-7-10-24/h5-7,9-10,12-15,17-19H,4,8,11,16,20H2,1-3H3,(H2,34,42)(H,35,41)(H,36,37,43)
InChIKeyAMHCPWYRTXYAQF-UHFFFAOYSA-N
XLogP4.81
TPSA155.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.69
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]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 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide (CID 175550862) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCC(=O)NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide?
The InChIKey is AMHCPWYRTXYAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O5/c1-4-40-27(17-21(2)38-40)32(43)37-33-36-26-18-23(31(34)42)19-28(44-3)30(26)39(33)16-8-11-29(41)35-20-22-12-14-25(15-13-22)45-24-9-6-5-7-10-24/h5-7,9-10,12-15,17-19H,4,8,11,16,20H2,1-3H3,(H2,34,42)(H,35,41)(H,36,37,43).
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide has a molecular weight of 609.69 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 175550862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).