2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

C23H20F2N6O2 — CID 135347774

IUPAC2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESC[C@H](CO)n1cnnc1-c1cccc(NC(=O)c2cc(Nc3ccc(F)cc3)ccc2F)n1
InChIInChI=1S/C23H20F2N6O2/c1-14(12-32)31-13-26-30-22(31)20-3-2-4-21(28-20)29-23(33)18-11-17(9-10-19(18)25)27-16-7-5-15(24)6-8-16/h2-11,13-14,27,32H,12H2,1H3,(H,28,29,33)/t14-/m1/s1
InChIKeyDIPUAGAYHQWIDM-CQSZACIVSA-N
MW450.45 g/mol
LogP4.17
Rot. Bonds7

About 2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 135347774) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
PubChem CID135347774
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESC[C@H](CO)n1cnnc1-c1cccc(NC(=O)c2cc(Nc3ccc(F)cc3)ccc2F)n1
InChIInChI=1S/C23H20F2N6O2/c1-14(12-32)31-13-26-30-22(31)20-3-2-4-21(28-20)29-23(33)18-11-17(9-10-19(18)25)27-16-7-5-15(24)6-8-16/h2-11,13-14,27,32H,12H2,1H3,(H,28,29,33)/t14-/m1/s1
InChIKeyDIPUAGAYHQWIDM-CQSZACIVSA-N
XLogP4.17
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (CID 135347774) is 2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is C[C@H](CO)n1cnnc1-c1cccc(NC(=O)c2cc(Nc3ccc(F)cc3)ccc2F)n1.
What is the InChIKey of 2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is DIPUAGAYHQWIDM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-14(12-32)31-13-26-30-22(31)20-3-2-4-21(28-20)29-23(33)18-11-17(9-10-19(18)25)27-16-7-5-15(24)6-8-16/h2-11,13-14,27,32H,12H2,1H3,(H,28,29,33)/t14-/m1/s1.
What are the key properties of 2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 450.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-fluoroanilino)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 135347774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).