5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

C25H26FN7O4 — CID 118979855

IUPAC5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESCCOc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cn1
InChIInChI=1S/C25H26FN7O4/c1-3-36-22-7-5-18(12-28-22)31-25-30-14-29-23(32-25)16-4-6-20(17(10-16)11-27)37-21-8-9-33(13-19(21)26)24(35)15(2)34/h4-7,10,12,14-15,19,21,34H,3,8-9,13H2,1-2H3,(H,29,30,31,32)/t15-,19+,21-/m0/s1
InChIKeyQQBXPKMQHKPPRH-DLVCFXQMSA-N
MW507.53 g/mol
LogP2.65
Rot. Bonds8

About 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 118979855) has the molecular formula C25H26FN7O4 and a molecular weight of 507.53 g/mol. Its IUPAC name is 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID118979855
Molecular FormulaC25H26FN7O4
Molecular Weight507.53 g/mol
Exact Mass507.20
IUPAC Name5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESCCOc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cn1
InChIInChI=1S/C25H26FN7O4/c1-3-36-22-7-5-18(12-28-22)31-25-30-14-29-23(32-25)16-4-6-20(17(10-16)11-27)37-21-8-9-33(13-19(21)26)24(35)15(2)34/h4-7,10,12,14-15,19,21,34H,3,8-9,13H2,1-2H3,(H,29,30,31,32)/t15-,19+,21-/m0/s1
InChIKeyQQBXPKMQHKPPRH-DLVCFXQMSA-N
XLogP2.65
TPSA146.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 118979855) is 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is CCOc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cn1.
What is the InChIKey of 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is QQBXPKMQHKPPRH-DLVCFXQMSA-N. The full InChI is InChI=1S/C25H26FN7O4/c1-3-36-22-7-5-18(12-28-22)31-25-30-14-29-23(32-25)16-4-6-20(17(10-16)11-27)37-21-8-9-33(13-19(21)26)24(35)15(2)34/h4-7,10,12,14-15,19,21,34H,3,8-9,13H2,1-2H3,(H,29,30,31,32)/t15-,19+,21-/m0/s1.
What are the key properties of 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 507.53 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).