N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide

C22H25F2N5O3 — CID 77457184

IUPACN-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide
SMILESO=C1NC2CCC(OCCNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)CC2N1
InChIInChI=1S/C22H25F2N5O3/c23-16-5-3-13(10-17(16)24)12-27-21(30)15-2-1-7-25-20(15)26-8-9-32-14-4-6-18-19(11-14)29-22(31)28-18/h1-3,5,7,10,14,18-19H,4,6,8-9,11-12H2,(H,25,26)(H,27,30)(H2,28,29,31)
InChIKeyCGPFUCFWCPNXQM-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.32
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide (PubChem CID 77457184) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide
PubChem CID77457184
Molecular FormulaC22H25F2N5O3
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide
SMILESO=C1NC2CCC(OCCNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)CC2N1
InChIInChI=1S/C22H25F2N5O3/c23-16-5-3-13(10-17(16)24)12-27-21(30)15-2-1-7-25-20(15)26-8-9-32-14-4-6-18-19(11-14)29-22(31)28-18/h1-3,5,7,10,14,18-19H,4,6,8-9,11-12H2,(H,25,26)(H,27,30)(H2,28,29,31)
InChIKeyCGPFUCFWCPNXQM-UHFFFAOYSA-N
XLogP2.32
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3,4-difluorophenyl)methyl]-2-(prop-2-ynylamino)pyridine-3-carboxamide
CID 86669490
[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid
CID 142769027
2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 121321207
N-[(3-fluorophenyl)methyl]-2-(propylamino)pyridine-3-carboxamide
CID 62166991
ethyl 2-(2-piperidin-4-yloxyethylamino)pyridine-3-carboxylate
CID 63870177
2-[3-(4-aminocyclohexyl)oxypropylamino]pyridine-3-carboxamide
CID 63869356
N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 172636541
2-(cyclopropylamino)-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 84573928
N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide
CID 67086473
2-N-(2-cyclopentyloxyethyl)pyridine-2,3-diamine
CID 63825844
2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 121321243
1-[(3,4-difluorophenyl)methyl]-N-[(4-ethoxyquinolin-6-yl)methyl]-2-oxopyridine-3-carboxamide
CID 67477836

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide (CID 77457184) is N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide is O=C1NC2CCC(OCCNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)CC2N1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide?
The InChIKey is CGPFUCFWCPNXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c23-16-5-3-13(10-17(16)24)12-27-21(30)15-2-1-7-25-20(15)26-8-9-32-14-4-6-18-19(11-14)29-22(31)28-18/h1-3,5,7,10,14,18-19H,4,6,8-9,11-12H2,(H,25,26)(H,27,30)(H2,28,29,31).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide is sourced from PubChem (CID 77457184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).