2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H35FN10O2 — CID 121247032

IUPAC2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-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)c5cn(C)nn5)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C32H35FN10O2/c1-20-14-24(5-6-25(20)21-8-11-41(2)12-9-21)37-32-36-19-35-30(38-32)22-4-7-28(23(15-22)16-34)45-29-10-13-43(17-26(29)33)31(44)27-18-42(3)40-39-27/h4-7,14-15,18-19,21,26,29H,8-13,17H2,1-3H3,(H,35,36,37,38)/t26-,29+/m1/s1
InChIKeyCAVHGBLDRHUXIQ-UHSQPCAPSA-N
MW610.70 g/mol
LogP4.03
Rot. Bonds7

About 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247032) has the molecular formula C32H35FN10O2 and a molecular weight of 610.70 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-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)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID121247032
Molecular FormulaC32H35FN10O2
Molecular Weight610.70 g/mol
Exact Mass610.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-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)c5cn(C)nn5)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C32H35FN10O2/c1-20-14-24(5-6-25(20)21-8-11-41(2)12-9-21)37-32-36-19-35-30(38-32)22-4-7-28(23(15-22)16-34)45-29-10-13-43(17-26(29)33)31(44)27-18-42(3)40-39-27/h4-7,14-15,18-19,21,26,29H,8-13,17H2,1-3H3,(H,35,36,37,38)/t26-,29+/m1/s1
InChIKeyCAVHGBLDRHUXIQ-UHSQPCAPSA-N
XLogP4.03
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-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)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247032) is 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-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)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-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)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-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)c5cn(C)nn5)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is CAVHGBLDRHUXIQ-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H35FN10O2/c1-20-14-24(5-6-25(20)21-8-11-41(2)12-9-21)37-32-36-19-35-30(38-32)22-4-7-28(23(15-22)16-34)45-29-10-13-43(17-26(29)33)31(44)27-18-42(3)40-39-27/h4-7,14-15,18-19,21,26,29H,8-13,17H2,1-3H3,(H,35,36,37,38)/t26-,29+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-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 610.70 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-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 121247032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).