2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide

C50H43F4N10O6+ — CID 157271326

IUPAC2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[n+]1c[nH]c2c(Oc3ccc(F)cc3F)c(-c3cn(C)c(=O)c4[nH]ccc34)ccc21.CN(C)C(=O)Cn1cnc2ccc(-c3cn(C)c(=O)c4[nH]ccc34)c(Oc3ccc(F)cc3F)c21
InChIInChI=1S/2C25H21F2N5O3/c1-30(2)21(33)12-32-13-29-23-19(32)6-5-16(24(23)35-20-7-4-14(26)10-18(20)27)17-11-31(3)25(34)22-15(17)8-9-28-22;1-30(2)21(33)12-32-13-29-19-6-5-16(17-11-31(3)25(34)22-15(17)8-9-28-22)24(23(19)32)35-20-7-4-14(26)10-18(20)27/h4-11,13H,12H2,1-3H3,(H,28,34);4-11,13,28H,12H2,1-3H3/p+1
InChIKeyYLFIJOGCEJHHGM-UHFFFAOYSA-O
MW955.95 g/mol
LogP7.50
Rot. Bonds10

About 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide

2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide (PubChem CID 157271326) has the molecular formula C50H43F4N10O6+ and a molecular weight of 955.95 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide
PubChem CID157271326
Molecular FormulaC50H43F4N10O6+
Molecular Weight955.95 g/mol
Exact Mass955.33
IUPAC Name2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[n+]1c[nH]c2c(Oc3ccc(F)cc3F)c(-c3cn(C)c(=O)c4[nH]ccc34)ccc21.CN(C)C(=O)Cn1cnc2ccc(-c3cn(C)c(=O)c4[nH]ccc34)c(Oc3ccc(F)cc3F)c21
InChIInChI=1S/2C25H21F2N5O3/c1-30(2)21(33)12-32-13-29-23-19(32)6-5-16(24(23)35-20-7-4-14(26)10-18(20)27)17-11-31(3)25(34)22-15(17)8-9-28-22;1-30(2)21(33)12-32-13-29-19-6-5-16(17-11-31(3)25(34)22-15(17)8-9-28-22)24(23(19)32)35-20-7-4-14(26)10-18(20)27/h4-11,13H,12H2,1-3H3,(H,28,34);4-11,13,28H,12H2,1-3H3/p+1
InChIKeyYLFIJOGCEJHHGM-UHFFFAOYSA-O
XLogP7.50
TPSA172.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.95
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

N-methyl-4-({2-[(3-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}-4-(trifluoromethyl)phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 17755117
N-methyl-4-({2-[(3-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}-4-(1,1,2,2,2-pentafluoroethyl)phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 17755212
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 46893268
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[3-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58384795
US9918990, Example 34
CID 118093793
US9918990, Example 2
CID 145866483
US9918990, Example 30
CID 145866514
US9918990, Example 35
CID 145866517
US9918990, Example 36
CID 145866518
US9918990, Example 57
CID 145866545
US9918990, Example 58
CID 145866546
US9918990, Example 59
CID 145866547

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide (CID 157271326) is 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[n+]1c[nH]c2c(Oc3ccc(F)cc3F)c(-c3cn(C)c(=O)c4[nH]ccc34)ccc21.CN(C)C(=O)Cn1cnc2ccc(-c3cn(C)c(=O)c4[nH]ccc34)c(Oc3ccc(F)cc3F)c21.
What is the InChIKey of 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is YLFIJOGCEJHHGM-UHFFFAOYSA-O. The full InChI is InChI=1S/2C25H21F2N5O3/c1-30(2)21(33)12-32-13-29-23-19(32)6-5-16(24(23)35-20-7-4-14(26)10-18(20)27)17-11-31(3)25(34)22-15(17)8-9-28-22;1-30(2)21(33)12-32-13-29-19-6-5-16(17-11-31(3)25(34)22-15(17)8-9-28-22)24(23(19)32)35-20-7-4-14(26)10-18(20)27/h4-11,13H,12H2,1-3H3,(H,28,34);4-11,13,28H,12H2,1-3H3/p+1.
What are the key properties of 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide?
2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 955.95 g/mol, XLogP of 7.50, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenoxy)-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylacetamide;2-[7-(2,4-difluorophenoxy)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 157271326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).