[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol

C25H21FN6O — CID 166557321

IUPAC[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3ccc(CO)cc3[nH]2)nc(C2CC2)c1
InChIInChI=1S/C25H21FN6O/c1-32-13-27-31-25(32)19-11-17(26)5-6-18(19)16-9-21(15-3-4-15)28-23(10-16)24-29-20-7-2-14(12-33)8-22(20)30-24/h2,5-11,13,15,33H,3-4,12H2,1H3,(H,29,30)
InChIKeyAOCZBIUTDKQLOL-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.60
Rot. Bonds5

About [2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol

[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol (PubChem CID 166557321) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is [2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol
PubChem CID166557321
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3ccc(CO)cc3[nH]2)nc(C2CC2)c1
InChIInChI=1S/C25H21FN6O/c1-32-13-27-31-25(32)19-11-17(26)5-6-18(19)16-9-21(15-3-4-15)28-23(10-16)24-29-20-7-2-14(12-33)8-22(20)30-24/h2,5-11,13,15,33H,3-4,12H2,1H3,(H,29,30)
InChIKeyAOCZBIUTDKQLOL-UHFFFAOYSA-N
XLogP4.60
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
The IUPAC name of [2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol (CID 166557321) is [2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol.
What is the SMILES notation for [2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
The canonical SMILES for [2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol is Cn1cnnc1-c1cc(F)ccc1-c1cc(-c2nc3ccc(CO)cc3[nH]2)nc(C2CC2)c1.
What is the InChIKey of [2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
The InChIKey is AOCZBIUTDKQLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c1-32-13-27-31-25(32)19-11-17(26)5-6-18(19)16-9-21(15-3-4-15)28-23(10-16)24-29-20-7-2-14(12-33)8-22(20)30-24/h2,5-11,13,15,33H,3-4,12H2,1H3,(H,29,30).
What are the key properties of [2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol?
[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol has a molecular weight of 440.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol is sourced from PubChem (CID 166557321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).