N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide

C24H21F2N9O3 — CID 145383710

IUPACN-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide
SMILESCN(N)/C(=N\N)n1c(OCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccc(C#N)cc21
InChIInChI=1S/C24H21F2N9O3/c1-34(29)22(33-28)35-19-12-15(13-27)10-11-18(19)31-23(35)37-14-16-6-5-9-20(30-16)32-21(36)24(25,26)38-17-7-3-2-4-8-17/h2-12H,14,28-29H2,1H3,(H,30,32,36)/b33-22+
InChIKeyJBRMZPHGAFUQNN-STKMKYKTSA-N
MW521.49 g/mol
LogP2.38
Rot. Bonds7

About N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide

N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide (PubChem CID 145383710) has the molecular formula C24H21F2N9O3 and a molecular weight of 521.49 g/mol. Its IUPAC name is N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide
PubChem CID145383710
Molecular FormulaC24H21F2N9O3
Molecular Weight521.49 g/mol
Exact Mass521.17
IUPAC NameN-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide
SMILESCN(N)/C(=N\N)n1c(OCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccc(C#N)cc21
InChIInChI=1S/C24H21F2N9O3/c1-34(29)22(33-28)35-19-12-15(13-27)10-11-18(19)31-23(35)37-14-16-6-5-9-20(30-16)32-21(36)24(25,26)38-17-7-3-2-4-8-17/h2-12H,14,28-29H2,1H3,(H,30,32,36)/b33-22+
InChIKeyJBRMZPHGAFUQNN-STKMKYKTSA-N
XLogP2.38
TPSA169.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-N-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-2-phenoxy-N-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)oxymethyl]-2-pyridinyl]acetamide;molecular hydrogen
CID 145383707
2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
CID 135230268
3-[[6-(methylamino)-2-pyridinyl]methoxy]benzonitrile
CID 79240035
3-[(6-hydrazinyl-2-pyridinyl)methoxy]benzonitrile
CID 79234453
N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide
CID 157153920
4-methyl-3-[[6-(methylamino)-2-pyridinyl]methoxy]benzonitrile
CID 107660580
3-methyl-2-(2-phenoxyethyl)benzimidazole-5-carbonitrile
CID 104712639
2-(5-cyano-2-methylphenoxy)-2,2-difluoroacetohydrazide
CID 107661575
6-[(4-cyano-2-fluorophenoxy)methyl]pyridine-2-carbohydrazide
CID 107668852
6-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903314
N-(5-cyano-2-pyridinyl)-3-[(4-methoxyphenyl)methoxy]benzamide
CID 90237587
N-(3-cyanophenyl)-2-[5-(phenoxymethyl)tetrazol-2-yl]acetamide
CID 9083236

Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
The IUPAC name of N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide (CID 145383710) is N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide.
What is the SMILES notation for N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
The canonical SMILES for N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide is CN(N)/C(=N\N)n1c(OCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccc(C#N)cc21.
What is the InChIKey of N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
The InChIKey is JBRMZPHGAFUQNN-STKMKYKTSA-N. The full InChI is InChI=1S/C24H21F2N9O3/c1-34(29)22(33-28)35-19-12-15(13-27)10-11-18(19)31-23(35)37-14-16-6-5-9-20(30-16)32-21(36)24(25,26)38-17-7-3-2-4-8-17/h2-12H,14,28-29H2,1H3,(H,30,32,36)/b33-22+.
What are the key properties of N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide has a molecular weight of 521.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-6-cyanobenzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide is sourced from PubChem (CID 145383710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).