2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile

C20H21FN8O2 — CID 118980343

IUPAC2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCn1ncc(Nc2ncnc(-c3ccc(O[C@H]4CCNC[C@H]4F)c(C#N)c3)n2)c1CO
InChIInChI=1S/C20H21FN8O2/c1-29-16(10-30)15(9-26-29)27-20-25-11-24-19(28-20)12-2-3-17(13(6-12)7-22)31-18-4-5-23-8-14(18)21/h2-3,6,9,11,14,18,23,30H,4-5,8,10H2,1H3,(H,24,25,27,28)/t14-,18+/m1/s1
InChIKeyMDELQXVQKUVBEC-KDOFPFPSSA-N
MW424.44 g/mol
LogP1.46
Rot. Bonds6

About 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980343) has the molecular formula C20H21FN8O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118980343
Molecular FormulaC20H21FN8O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCn1ncc(Nc2ncnc(-c3ccc(O[C@H]4CCNC[C@H]4F)c(C#N)c3)n2)c1CO
InChIInChI=1S/C20H21FN8O2/c1-29-16(10-30)15(9-26-29)27-20-25-11-24-19(28-20)12-2-3-17(13(6-12)7-22)31-18-4-5-23-8-14(18)21/h2-3,6,9,11,14,18,23,30H,4-5,8,10H2,1H3,(H,24,25,27,28)/t14-,18+/m1/s1
InChIKeyMDELQXVQKUVBEC-KDOFPFPSSA-N
XLogP1.46
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979030
5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118979697
2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118980437
5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 118979907
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
CID 118980270
5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118979125
5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 145052526
4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide
CID 118979692
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
CID 118980622
tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 138514452
2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 145052456
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980343) is 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile is Cn1ncc(Nc2ncnc(-c3ccc(O[C@H]4CCNC[C@H]4F)c(C#N)c3)n2)c1CO.
What is the InChIKey of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is MDELQXVQKUVBEC-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H21FN8O2/c1-29-16(10-30)15(9-26-29)27-20-25-11-24-19(28-20)12-2-3-17(13(6-12)7-22)31-18-4-5-23-8-14(18)21/h2-3,6,9,11,14,18,23,30H,4-5,8,10H2,1H3,(H,24,25,27,28)/t14-,18+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 424.44 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118980343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).