2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile

C61H66F2N14O6 — CID 161100077

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile (PubChem CID 161100077) has the molecular formula C61H66F2N14O6 and a molecular weight of 1129.29 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile
• PubChem CID: 161100077
• Molecular Formula: C61H66F2N14O6
• Molecular Weight: 1129.29 g/mol
• Exact Mass: 1128.53
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile
• SMILES: C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4cccc(C(C)(C)O)c4)n3)cc2C#N)[C@H](F)C1.Cc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)c5cn(C)nn5)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
• InChI: InChI=1S/C33H36FN9O2.C28H30FN5O4/c1-21-16-25(5-6-26(21)22-9-13-41(2)14-10-22)37-31-8-12-36-32(38-31)23-4-7-29(24(17-23)18-35)45-30-11-15-43(19-27(30)34)33(44)28-20-42(3)40-39-28;1-17(35)27(36)34-12-10-24(22(29)16-34)38-23-8-7-18(13-19(23)15-30)26-31-11-9-25(33-26)32-21-6-4-5-20(14-21)28(2,3)37/h4-8,12,16-17,20,22,27,30H,9-11,13-15,19H2,1-3H3,(H,36,37,38);4-9,11,13-14,17,22,24,35,37H,10,12,16H2,1-3H3,(H,31,32,33)/t27-,30+;17-,22+,24-/m10/s1
• InChIKey: UIHNAWWMODNNFU-YGZVLMHNSA-N
• XLogP: 8.32
• TPSA: 256.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.29
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile (CID 161100077) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4cccc(C(C)(C)O)c4)n3)cc2C#N)[C@H](F)C1.Cc1cc(Nc2ccnc(-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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile?

The InChIKey is UIHNAWWMODNNFU-YGZVLMHNSA-N. The full InChI is InChI=1S/C33H36FN9O2.C28H30FN5O4/c1-21-16-25(5-6-26(21)22-9-13-41(2)14-10-22)37-31-8-12-36-32(38-31)23-4-7-29(24(17-23)18-35)45-30-11-15-43(19-27(30)34)33(44)28-20-42(3)40-39-28;1-17(35)27(36)34-12-10-24(22(29)16-34)38-23-8-7-18(13-19(23)15-30)26-31-11-9-25(33-26)32-21-6-4-5-20(14-21)28(2,3)37/h4-8,12,16-17,20,22,27,30H,9-11,13-15,19H2,1-3H3,(H,36,37,38);4-9,11,13-14,17,22,24,35,37H,10,12,16H2,1-3H3,(H,31,32,33)/t27-,30+;17-,22+,24-/m10/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile has a molecular weight of 1129.29 g/mol, XLogP of 8.32, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-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]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 161100077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).