1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one

C28H30FN5O3 — CID 158963946

IUPAC1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
SMILESCN(C)CC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2ccc(F)c(C4CCOC4)c2)n3C)ccn1
InChIInChI=1S/C28H30FN5O3/c1-33(2)16-21(35)12-20-13-23(8-10-30-20)37-22-5-7-27-26(15-22)32-28(34(27)3)31-19-4-6-25(29)24(14-19)18-9-11-36-17-18/h4-8,10,13-15,18H,9,11-12,16-17H2,1-3H3,(H,31,32)
InChIKeyJMYQVYYMTVPMTF-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.82
Rot. Bonds9

About 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one

1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 158963946) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
PubChem CID158963946
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
SMILESCN(C)CC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2ccc(F)c(C4CCOC4)c2)n3C)ccn1
InChIInChI=1S/C28H30FN5O3/c1-33(2)16-21(35)12-20-13-23(8-10-30-20)37-22-5-7-27-26(15-22)32-28(34(27)3)31-19-4-6-25(29)24(14-19)18-9-11-36-17-18/h4-8,10,13-15,18H,9,11-12,16-17H2,1-3H3,(H,31,32)
InChIKeyJMYQVYYMTVPMTF-UHFFFAOYSA-N
XLogP4.82
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one 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 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?
The IUPAC name of 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one (CID 158963946) is 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one is CN(C)CC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2ccc(F)c(C4CCOC4)c2)n3C)ccn1.
What is the InChIKey of 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?
The InChIKey is JMYQVYYMTVPMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-33(2)16-21(35)12-20-13-23(8-10-30-20)37-22-5-7-27-26(15-22)32-28(34(27)3)31-19-4-6-25(29)24(14-19)18-9-11-36-17-18/h4-8,10,13-15,18H,9,11-12,16-17H2,1-3H3,(H,31,32).
What are the key properties of 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?
1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 503.58 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 158963946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).