[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate

C43H38F2N8O5 — CID 157370993

IUPAC[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(F)c(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.Cc1noc(C)c1-c1cc2[nH]c(C3CC3)nc2c(C(O)(c2ccccn2)c2ccccn2)c1F
InChIInChI=1S/C26H22FN5O2.C17H16FN3O3/c1-14-21(15(2)34-32-14)17-13-18-24(31-25(30-18)16-9-10-16)22(23(17)27)26(33,19-7-3-5-11-28-19)20-8-4-6-12-29-20;1-7-12(8(2)24-21-7)10-6-11-15(13(14(10)18)17(22)23-3)20-16(19-11)9-4-5-9/h3-8,11-13,16,33H,9-10H2,1-2H3,(H,30,31);6,9H,4-5H2,1-3H3,(H,19,20)
InChIKeyBJTKOSCUJUDCIN-UHFFFAOYSA-N
MW784.82 g/mol
LogP8.56
Rot. Bonds8

About [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate

[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate (PubChem CID 157370993) has the molecular formula C43H38F2N8O5 and a molecular weight of 784.82 g/mol. Its IUPAC name is [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate
PubChem CID157370993
Molecular FormulaC43H38F2N8O5
Molecular Weight784.82 g/mol
Exact Mass784.29
IUPAC Name[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(F)c(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.Cc1noc(C)c1-c1cc2[nH]c(C3CC3)nc2c(C(O)(c2ccccn2)c2ccccn2)c1F
InChIInChI=1S/C26H22FN5O2.C17H16FN3O3/c1-14-21(15(2)34-32-14)17-13-18-24(31-25(30-18)16-9-10-16)22(23(17)27)26(33,19-7-3-5-11-28-19)20-8-4-6-12-29-20;1-7-12(8(2)24-21-7)10-6-11-15(13(14(10)18)17(22)23-3)20-16(19-11)9-4-5-9/h3-8,11-13,16,33H,9-10H2,1-2H3,(H,30,31);6,9H,4-5H2,1-3H3,(H,19,20)
InChIKeyBJTKOSCUJUDCIN-UHFFFAOYSA-N
XLogP8.56
TPSA181.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.82
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate?
The IUPAC name of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate (CID 157370993) is [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate?
The canonical SMILES for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate is COC(=O)c1c(F)c(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.Cc1noc(C)c1-c1cc2[nH]c(C3CC3)nc2c(C(O)(c2ccccn2)c2ccccn2)c1F.
What is the InChIKey of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate?
The InChIKey is BJTKOSCUJUDCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2.C17H16FN3O3/c1-14-21(15(2)34-32-14)17-13-18-24(31-25(30-18)16-9-10-16)22(23(17)27)26(33,19-7-3-5-11-28-19)20-8-4-6-12-29-20;1-7-12(8(2)24-21-7)10-6-11-15(13(14(10)18)17(22)23-3)20-16(19-11)9-4-5-9/h3-8,11-13,16,33H,9-10H2,1-2H3,(H,30,31);6,9H,4-5H2,1-3H3,(H,19,20).
What are the key properties of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate?
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate has a molecular weight of 784.82 g/mol, XLogP of 8.56, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazol-4-yl]-dipyridin-2-ylmethanol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 157370993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).