4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane

C67H78F12N12O9 — CID 161107790

About 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane

4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane (PubChem CID 161107790) has the molecular formula C67H78F12N12O9 and a molecular weight of 1423.41 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane.

Molecular Properties

• Compound Name: 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane
• PubChem CID: 161107790
• Molecular Formula: C67H78F12N12O9
• Molecular Weight: 1423.41 g/mol
• Exact Mass: 1422.58
• IUPAC Name: 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane
• SMILES: C1CCOC1.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCC(C(=O)O)CC1.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCC(C(=O)OC)CC1
• InChI: InChI=1S/C32H36F6N6O4.C31H34F6N6O4.C4H8O/c1-4-25-12-26(18-44(25)30(46)48-27-7-5-20(6-8-27)28(45)47-3)43(29-39-13-21(14-40-29)22-15-41-42(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38;1-3-24-11-25(17-43(24)29(46)47-26-6-4-19(5-7-26)27(44)45)42(28-38-12-20(13-39-28)21-14-40-41(2)16-21)15-18-8-22(30(32,33)34)10-23(9-18)31(35,36)37;1-2-4-5-3-1/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3;8-10,12-14,16,19,24-26H,3-7,11,15,17H2,1-2H3,(H,44,45);1-4H2/t20?,25-,26+,27?;19?,24-,25+,26?;/m11./s1
• InChIKey: UJHCNDLHZMDBHE-JQOZIQMASA-N
• XLogP: 13.99
• TPSA: 225.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.41
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane?

The IUPAC name of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane (CID 161107790) is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane.

What is the SMILES notation for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane?

The canonical SMILES for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane is C1CCOC1.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCC(C(=O)O)CC1.CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCC(C(=O)OC)CC1.

What is the InChIKey of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane?

The InChIKey is UJHCNDLHZMDBHE-JQOZIQMASA-N. The full InChI is InChI=1S/C32H36F6N6O4.C31H34F6N6O4.C4H8O/c1-4-25-12-26(18-44(25)30(46)48-27-7-5-20(6-8-27)28(45)47-3)43(29-39-13-21(14-40-29)22-15-41-42(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38;1-3-24-11-25(17-43(24)29(46)47-26-6-4-19(5-7-26)27(44)45)42(28-38-12-20(13-39-28)21-14-40-41(2)16-21)15-18-8-22(30(32,33)34)10-23(9-18)31(35,36)37;1-2-4-5-3-1/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3;8-10,12-14,16,19,24-26H,3-7,11,15,17H2,1-2H3,(H,44,45);1-4H2/t20?,25-,26+,27?;19?,24-,25+,26?;/m11./s1.

What are the key properties of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane?

4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane has a molecular weight of 1423.41 g/mol, XLogP of 13.99, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxycyclohexane-1-carboxylic acid;(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate;oxolane is sourced from PubChem (CID 161107790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).