1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone

C27H22FN5O2 — CID 166557651

IUPAC1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1cc(C)c2oc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)nc2c1
InChIInChI=1S/C27H22FN5O2/c1-14-8-17(15(2)34)9-23-25(14)35-27(31-23)24-11-18(10-22(30-24)16-4-5-16)20-7-6-19(28)12-21(20)26-32-29-13-33(26)3/h6-13,16H,4-5H2,1-3H3
InChIKeyNANRGEKNKBYZOX-UHFFFAOYSA-N
MW467.50 g/mol
LogP5.88
Rot. Bonds5

About 1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone

1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone (PubChem CID 166557651) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone
PubChem CID166557651
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1cc(C)c2oc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)nc2c1
InChIInChI=1S/C27H22FN5O2/c1-14-8-17(15(2)34)9-23-25(14)35-27(31-23)24-11-18(10-22(30-24)16-4-5-16)20-7-6-19(28)12-21(20)26-32-29-13-33(26)3/h6-13,16H,4-5H2,1-3H3
InChIKeyNANRGEKNKBYZOX-UHFFFAOYSA-N
XLogP5.88
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone (CID 166557651) is 1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1cc(C)c2oc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)nc2c1.
What is the InChIKey of 1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is NANRGEKNKBYZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-14-8-17(15(2)34)9-23-25(14)35-27(31-23)24-11-18(10-22(30-24)16-4-5-16)20-7-6-19(28)12-21(20)26-32-29-13-33(26)3/h6-13,16H,4-5H2,1-3H3.
What are the key properties of 1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone?
1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 467.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 166557651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).