2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile

C32H38F2N8O4 — CID 139353674

IUPAC2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)C[C@@H]5C)cc4)=N3)cc2C#N)C(F)(F)C1
InChIInChI=1S/C32H38F2N8O4/c1-20-15-40(26-16-45-17-26)11-12-42(20)25-6-4-24(5-7-25)38-31-37-19-36-29(39-31)22-3-8-27(23(13-22)14-35)46-28-9-10-41(18-32(28,33)34)30(44)21(2)43/h3-8,13,19-21,26,28-29,43H,9-12,15-18H2,1-2H3,(H2,36,37,38,39)/t20-,21-,28-,29?/m0/s1
InChIKeyKXPXAAPDKCXZRA-JXHKRONJSA-N
MW636.70 g/mol
LogP2.56
Rot. Bonds7

About 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile

2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (PubChem CID 139353674) has the molecular formula C32H38F2N8O4 and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
PubChem CID139353674
Molecular FormulaC32H38F2N8O4
Molecular Weight636.70 g/mol
Exact Mass636.30
IUPAC Name2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)C[C@@H]5C)cc4)=N3)cc2C#N)C(F)(F)C1
InChIInChI=1S/C32H38F2N8O4/c1-20-15-40(26-16-45-17-26)11-12-42(20)25-6-4-24(5-7-25)38-31-37-19-36-29(39-31)22-3-8-27(23(13-22)14-35)46-28-9-10-41(18-32(28,33)34)30(44)21(2)43/h3-8,13,19-21,26,28-29,43H,9-12,15-18H2,1-2H3,(H2,36,37,38,39)/t20-,21-,28-,29?/m0/s1
InChIKeyKXPXAAPDKCXZRA-JXHKRONJSA-N
XLogP2.56
TPSA138.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The IUPAC name of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (CID 139353674) is 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)C[C@@H]5C)cc4)=N3)cc2C#N)C(F)(F)C1.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The InChIKey is KXPXAAPDKCXZRA-JXHKRONJSA-N. The full InChI is InChI=1S/C32H38F2N8O4/c1-20-15-40(26-16-45-17-26)11-12-42(20)25-6-4-24(5-7-25)38-31-37-19-36-29(39-31)22-3-8-27(23(13-22)14-35)46-28-9-10-41(18-32(28,33)34)30(44)21(2)43/h3-8,13,19-21,26,28-29,43H,9-12,15-18H2,1-2H3,(H2,36,37,38,39)/t20-,21-,28-,29?/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile has a molecular weight of 636.70 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is sourced from PubChem (CID 139353674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).