N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C21H16ClF2N5O3 — CID 146507833

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCn1c(CO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C21H16ClF2N5O3/c1-29-18(10-30)28-17-7-12(6-16(19(17)29)13-8-25-11-26-9-13)20(31)27-14-2-4-15(5-3-14)32-21(22,23)24/h2-9,11,30H,10H2,1H3,(H,27,31)
InChIKeyHCFKYXQMFYVRMI-UHFFFAOYSA-N
MW459.84 g/mol
LogP3.94
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507833) has the molecular formula C21H16ClF2N5O3 and a molecular weight of 459.84 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507833
Molecular FormulaC21H16ClF2N5O3
Molecular Weight459.84 g/mol
Exact Mass459.09
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCn1c(CO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C21H16ClF2N5O3/c1-29-18(10-30)28-17-7-12(6-16(19(17)29)13-8-25-11-26-9-13)20(31)27-14-2-4-15(5-3-14)32-21(22,23)24/h2-9,11,30H,10H2,1H3,(H,27,31)
InChIKeyHCFKYXQMFYVRMI-UHFFFAOYSA-N
XLogP3.94
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.84
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-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

Related Compounds

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706742
Embibatinib
CID 146458745
2-(4-ethoxybenzyl)-N,N-diethyl-1-(pyridin-2-ylmethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 22181322
2-(4-Ethoxybenzyl)-N,N-diethyl-1-(4-pyridinylmethyl)-1H-benzimidazole-5-carboxamide
CID 22181344
N,N-diisopentyl-2-(4-methoxyphenylamino)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432930
N-(2-hydroxyethyl)-3-[8-(4-methoxyanilino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 46240955
N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706741
8-[4-(Difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 156805212
8-[4-(Difluoromethoxy)phenyl]-2-ethoxy-6-(3-methylbenzimidazol-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156805244
(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-4-(3-hydroxypyrrolidin-1-yl)-3-(pyrimidin-5-yl)benzamide
CID 89908235
N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylpyrimidin-5-yl)benzamide
CID 89908320
4-((3S,4S)-3-Amino-4-hydroxypyrrolidin-1-yl)-N-(4-(chlorodifluoromethoxy)phenyl)-3-(pyrimidin-5-yl)benzamide
CID 118195201

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507833) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is Cn1c(CO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is HCFKYXQMFYVRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3/c1-29-18(10-30)28-17-7-12(6-16(19(17)29)13-8-25-11-26-9-13)20(31)27-14-2-4-15(5-3-14)32-21(22,23)24/h2-9,11,30H,10H2,1H3,(H,27,31).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 459.84 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).