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

C24H27FN8O3 — CID 118979834

IUPAC5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESCCn1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)c(C)n1
InChIInChI=1S/C24H27FN8O3/c1-4-33-12-19(14(2)31-33)29-24-28-13-27-22(30-24)16-5-6-20(17(9-16)10-26)36-21-7-8-32(11-18(21)25)23(35)15(3)34/h5-6,9,12-13,15,18,21,34H,4,7-8,11H2,1-3H3,(H,27,28,29,30)/t15-,18+,21-/m0/s1
InChIKeyWTTGENWPXJVKQI-KLHJMIIUSA-N
MW494.53 g/mol
LogP2.38
Rot. Bonds7

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

5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 118979834) has the molecular formula C24H27FN8O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)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-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID118979834
Molecular FormulaC24H27FN8O3
Molecular Weight494.53 g/mol
Exact Mass494.22
IUPAC Name5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESCCn1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)c(C)n1
InChIInChI=1S/C24H27FN8O3/c1-4-33-12-19(14(2)31-33)29-24-28-13-27-22(30-24)16-5-6-20(17(9-16)10-26)36-21-7-8-32(11-18(21)25)23(35)15(3)34/h5-6,9,12-13,15,18,21,34H,4,7-8,11H2,1-3H3,(H,27,28,29,30)/t15-,18+,21-/m0/s1
InChIKeyWTTGENWPXJVKQI-KLHJMIIUSA-N
XLogP2.38
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)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-[(1-ethyl-3-methylpyrazol-4-yl)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-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 118979834) is 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)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-[(1-ethyl-3-methylpyrazol-4-yl)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-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is CCn1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)c(C)n1.
What is the InChIKey of 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is WTTGENWPXJVKQI-KLHJMIIUSA-N. The full InChI is InChI=1S/C24H27FN8O3/c1-4-33-12-19(14(2)31-33)29-24-28-13-27-22(30-24)16-5-6-20(17(9-16)10-26)36-21-7-8-32(11-18(21)25)23(35)15(3)34/h5-6,9,12-13,15,18,21,34H,4,7-8,11H2,1-3H3,(H,27,28,29,30)/t15-,18+,21-/m0/s1.
What are the key properties of 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
5-[4-[(1-ethyl-3-methylpyrazol-4-yl)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 494.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-ethyl-3-methylpyrazol-4-yl)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 118979834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).