1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C100H112ClF18N19O9 — CID 159068999

About 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 159068999) has the molecular formula C100H112ClF18N19O9 and a molecular weight of 2101.54 g/mol. Its IUPAC name is 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 159068999
• Molecular Formula: C100H112ClF18N19O9
• Molecular Weight: 2101.54 g/mol
• Exact Mass: 2099.83
• IUPAC Name: 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• SMILES: C=C(O)C1CCN(c2ncc(Cl)c(N3C[C@@H](N(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ncc(-c5cnn(C)c5)cn4)C[C@H]3CC)n2)CC1.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC(C)(C)C(=O)O.C[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](C)N1C(=O)OC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C34H36ClF6N9O.C33H37F6N5O4.C33H39F6N5O4/c1-4-27-12-28(19-49(27)30-29(35)16-44-32(46-30)48-7-5-22(6-8-48)20(2)51)50(31-42-13-23(14-43-31)24-15-45-47(3)18-24)17-21-9-25(33(36,37)38)11-26(10-21)34(39,40)41;1-19-10-27(11-20(2)44(19)31(47)48-28-6-4-22(5-7-28)29(45)46)43(30-40-15-24(16-41-30)23-8-9-42(3)18-23)17-21-12-25(32(34,35)36)14-26(13-21)33(37,38)39;1-6-25-13-27(14-26(7-2)44(25)30(47)48-19-31(3,4)28(45)46)43(29-40-15-22(16-41-29)21-8-9-42(5)18-21)17-20-10-23(32(34,35)36)12-24(11-20)33(37,38)39/h9-11,13-16,18,22,27-28,51H,2,4-8,12,17,19H2,1,3H3;8-9,12-16,18-20,22,27-28H,4-7,10-11,17H2,1-3H3,(H,45,46);8-12,15-16,18,25-27H,6-7,13-14,17,19H2,1-5H3,(H,45,46)/t27-,28+;19-,20+,22?,27?,28?;25-,26+,27?/m1../s1
• InChIKey: JZKIAAOPJMMWSA-GGJFFLSESA-N
• XLogP: 23.05
• TPSA: 300.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2101.54
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The IUPAC name of 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 159068999) is 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is C=C(O)C1CCN(c2ncc(Cl)c(N3C[C@@H](N(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4ncc(-c5cnn(C)c5)cn4)C[C@H]3CC)n2)CC1.CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC(C)(C)C(=O)O.C[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](C)N1C(=O)OC1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The InChIKey is JZKIAAOPJMMWSA-GGJFFLSESA-N. The full InChI is InChI=1S/C34H36ClF6N9O.C33H37F6N5O4.C33H39F6N5O4/c1-4-27-12-28(19-49(27)30-29(35)16-44-32(46-30)48-7-5-22(6-8-48)20(2)51)50(31-42-13-23(14-43-31)24-15-45-47(3)18-24)17-21-9-25(33(36,37)38)11-26(10-21)34(39,40)41;1-19-10-27(11-20(2)44(19)31(47)48-28-6-4-22(5-7-28)29(45)46)43(30-40-15-24(16-41-30)23-8-9-42(3)18-23)17-21-12-25(32(34,35)36)14-26(13-21)33(37,38)39;1-6-25-13-27(14-26(7-2)44(25)30(47)48-19-31(3,4)28(45)46)43(29-40-15-22(16-41-29)21-8-9-42(5)18-21)17-20-10-23(32(34,35)36)12-24(11-20)33(37,38)39/h9-11,13-16,18,22,27-28,51H,2,4-8,12,17,19H2,1,3H3;8-9,12-16,18-20,22,27-28H,4-7,10-11,17H2,1-3H3,(H,45,46);8-12,15-16,18,25-27H,6-7,13-14,17,19H2,1-5H3,(H,45,46)/t27-,28+;19-,20+,22?,27?,28?;25-,26+,27?/m1../s1.

What are the key properties of 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 2101.54 g/mol, XLogP of 23.05, 26 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-yl]ethenol;3-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-2,2-dimethylpropanoic acid;4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 159068999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).