2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide

C25H25FN8O2 — CID 135347761

IUPAC2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccnc(N4CCCC4)n3)ccc2F)n1
InChIInChI=1S/C25H25FN8O2/c1-16(2)34-15-28-32-23(34)20-6-5-7-21(29-20)30-24(35)18-14-17(8-9-19(18)26)36-22-10-11-27-25(31-22)33-12-3-4-13-33/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,29,30,35)
InChIKeyGPAFLYVYZXURSO-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.49
Rot. Bonds7

About 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide

2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide (PubChem CID 135347761) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide
PubChem CID135347761
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccnc(N4CCCC4)n3)ccc2F)n1
InChIInChI=1S/C25H25FN8O2/c1-16(2)34-15-28-32-23(34)20-6-5-7-21(29-20)30-24(35)18-14-17(8-9-19(18)26)36-22-10-11-27-25(31-22)33-12-3-4-13-33/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,29,30,35)
InChIKeyGPAFLYVYZXURSO-UHFFFAOYSA-N
XLogP4.49
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide?
The IUPAC name of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide (CID 135347761) is 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide?
The canonical SMILES for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccnc(N4CCCC4)n3)ccc2F)n1.
What is the InChIKey of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide?
The InChIKey is GPAFLYVYZXURSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-16(2)34-15-28-32-23(34)20-6-5-7-21(29-20)30-24(35)18-14-17(8-9-19(18)26)36-22-10-11-27-25(31-22)33-12-3-4-13-33/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,29,30,35).
What are the key properties of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide?
2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide has a molecular weight of 488.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 135347761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).