N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide

C35H35FN6O4 — CID 59190424

IUPACN-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide
SMILESCN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)c1
InChIInChI=1S/C35H35FN6O4/c1-42(2)19-22-15-26(43)13-14-28(22)21-5-3-6-27(16-21)46-35-30(17-23(36)18-37-35)34(45)41-25-11-9-24(10-12-25)40-33(44)29-7-4-8-31-32(29)39-20-38-31/h3-8,13-18,20,24-25,43H,9-12,19H2,1-2H3,(H,38,39)(H,40,44)(H,41,45)
InChIKeySHSLIWBXBWXQAH-UHFFFAOYSA-N
MW622.70 g/mol
LogP5.79
Rot. Bonds9

About N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide

N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide (PubChem CID 59190424) has the molecular formula C35H35FN6O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide
PubChem CID59190424
Molecular FormulaC35H35FN6O4
Molecular Weight622.70 g/mol
Exact Mass622.27
IUPAC NameN-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide
SMILESCN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)c1
InChIInChI=1S/C35H35FN6O4/c1-42(2)19-22-15-26(43)13-14-28(22)21-5-3-6-27(16-21)46-35-30(17-23(36)18-37-35)34(45)41-25-11-9-24(10-12-25)40-33(44)29-7-4-8-31-32(29)39-20-38-31/h3-8,13-18,20,24-25,43H,9-12,19H2,1-2H3,(H,38,39)(H,40,44)(H,41,45)
InChIKeySHSLIWBXBWXQAH-UHFFFAOYSA-N
XLogP5.79
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-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 N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide (CID 59190424) is N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide is CN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)c1.
What is the InChIKey of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is SHSLIWBXBWXQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O4/c1-42(2)19-22-15-26(43)13-14-28(22)21-5-3-6-27(16-21)46-35-30(17-23(36)18-37-35)34(45)41-25-11-9-24(10-12-25)40-33(44)29-7-4-8-31-32(29)39-20-38-31/h3-8,13-18,20,24-25,43H,9-12,19H2,1-2H3,(H,38,39)(H,40,44)(H,41,45).
What are the key properties of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide?
N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 622.70 g/mol, XLogP of 5.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 59190424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).