N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide

C26H27FN6O4S — CID 144744212

IUPACN-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2c(C(O)(C3=NC=CCC3)c3ccccn3)cc(-c3c(C)noc3C)c(F)c2[nH]1
InChIInChI=1S/C26H27FN6O4S/c1-4-13-38(35,36)33-25-30-23-18(14-17(22(27)24(23)31-25)21-15(2)32-37-16(21)3)26(34,19-9-5-7-11-28-19)20-10-6-8-12-29-20/h5,7-9,11-12,14,34H,4,6,10,13H2,1-3H3,(H2,30,31,33)
InChIKeyFYIBLLVKQLPRIR-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.50
Rot. Bonds8

About N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide

N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide (PubChem CID 144744212) has the molecular formula C26H27FN6O4S and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide
PubChem CID144744212
Molecular FormulaC26H27FN6O4S
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC NameN-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2c(C(O)(C3=NC=CCC3)c3ccccn3)cc(-c3c(C)noc3C)c(F)c2[nH]1
InChIInChI=1S/C26H27FN6O4S/c1-4-13-38(35,36)33-25-30-23-18(14-17(22(27)24(23)31-25)21-15(2)32-37-16(21)3)26(34,19-9-5-7-11-28-19)20-10-6-8-12-29-20/h5,7-9,11-12,14,34H,4,6,10,13H2,1-3H3,(H2,30,31,33)
InChIKeyFYIBLLVKQLPRIR-UHFFFAOYSA-N
XLogP4.50
TPSA146.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide with MolForge

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Related Compounds

Alobresib
CID 86281210
4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
CID 86301666
4-((2,6-difluorophenyl)(hydroxy)(pyrazin-2-yl)methyl)-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 86296774
(2-cyclopropyl-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-4-yl)(phenyl)(pyridin-3-yl)methanol
CID 86281212
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-2-ylmethanol
CID 86281214
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-2-ylmethanol
CID 86281349
4-[2-cyclopropyl-7-(2-phenyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 86282285
4-[7-(2,4-dimethyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 86282420
3,5-dimethyl-4-(4-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-1H-benzo[d]imidazol-6-yl)isoxazole
CID 86282422
4-(2-cyclopropyl-7-(2,4-dimethylpyridin-3-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
CID 117689290
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,4-difluorophenyl)-pyrimidin-2-ylmethanol
CID 117689402
1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-1H-benzimidazol-2-yl]propane-1,3-diol
CID 117689407

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide (CID 144744212) is N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc2c(C(O)(C3=NC=CCC3)c3ccccn3)cc(-c3c(C)noc3C)c(F)c2[nH]1.
What is the InChIKey of N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide?
The InChIKey is FYIBLLVKQLPRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-4-13-38(35,36)33-25-30-23-18(14-17(22(27)24(23)31-25)21-15(2)32-37-16(21)3)26(34,19-9-5-7-11-28-19)20-10-6-8-12-29-20/h5,7-9,11-12,14,34H,4,6,10,13H2,1-3H3,(H2,30,31,33).
What are the key properties of N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide?
N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide has a molecular weight of 538.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydropyridin-2-yl-hydroxy-pyridin-2-ylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 144744212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).