2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C31H33FN8O2 — CID 121246841

IUPAC2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CC#N)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C31H33FN8O2/c1-20-15-24(4-5-25(20)21-8-12-39(2)13-9-21)37-31-36-19-35-30(38-31)22-3-6-27(23(16-22)17-34)42-28-10-14-40(18-26(28)32)29(41)7-11-33/h3-6,15-16,19,21,26,28H,7-10,12-14,18H2,1-2H3,(H,35,36,37,38)/t26-,28+/m1/s1
InChIKeyPRELXQNFYRQFTQ-IAPPQJPRSA-N
MW568.66 g/mol
LogP4.50
Rot. Bonds7

About 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121246841) has the molecular formula C31H33FN8O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID121246841
Molecular FormulaC31H33FN8O2
Molecular Weight568.66 g/mol
Exact Mass568.27
IUPAC Name2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CC#N)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C31H33FN8O2/c1-20-15-24(4-5-25(20)21-8-12-39(2)13-9-21)37-31-36-19-35-30(38-31)22-3-6-27(23(16-22)17-34)42-28-10-14-40(18-26(28)32)29(41)7-11-33/h3-6,15-16,19,21,26,28H,7-10,12-14,18H2,1-2H3,(H,35,36,37,38)/t26-,28+/m1/s1
InChIKeyPRELXQNFYRQFTQ-IAPPQJPRSA-N
XLogP4.50
TPSA131.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121246841) is 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is Cc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CC#N)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is PRELXQNFYRQFTQ-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H33FN8O2/c1-20-15-24(4-5-25(20)21-8-12-39(2)13-9-21)37-31-36-19-35-30(38-31)22-3-6-27(23(16-22)17-34)42-28-10-14-40(18-26(28)32)29(41)7-11-33/h3-6,15-16,19,21,26,28H,7-10,12-14,18H2,1-2H3,(H,35,36,37,38)/t26-,28+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 568.66 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121246841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).