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

C63H71F12N13O7 — CID 159936100

About 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;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-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;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 (PubChem CID 159936100) has the molecular formula C63H71F12N13O7 and a molecular weight of 1350.32 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]-methylamino]cyclohexane-1-carboxylic acid;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.

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]-methylamino]cyclohexane-1-carboxylic acid;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
• PubChem CID: 159936100
• Molecular Formula: C63H71F12N13O7
• Molecular Weight: 1350.32 g/mol
• Exact Mass: 1349.54
• 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]-methylamino]cyclohexane-1-carboxylic acid;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
• SMILES: 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)N(C)C1CCC(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)O)CC1
• InChI: InChI=1S/C32H37F6N7O3.C31H34F6N6O4/c1-4-25-12-27(18-45(25)30(48)43(3)26-7-5-20(6-8-26)28(46)47)44(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/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3,(H,46,47);8-10,12-14,16,19,24-26H,3-7,11,15,17H2,1-2H3,(H,44,45)/t20?,25-,26?,27+;19?,24-,25+,26?/m11/s1
• InChIKey: OAGRBBBFPWLORH-BZKXIHAGSA-N
• XLogP: 13.02
• TPSA: 221.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.32
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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]-methylamino]cyclohexane-1-carboxylic acid;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?

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]-methylamino]cyclohexane-1-carboxylic acid;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 (CID 159936100) is 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;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.

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]-methylamino]cyclohexane-1-carboxylic acid;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?

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]-methylamino]cyclohexane-1-carboxylic acid;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 is 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)N(C)C1CCC(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)O)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]-methylamino]cyclohexane-1-carboxylic acid;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?

The InChIKey is OAGRBBBFPWLORH-BZKXIHAGSA-N. The full InChI is InChI=1S/C32H37F6N7O3.C31H34F6N6O4/c1-4-25-12-27(18-45(25)30(48)43(3)26-7-5-20(6-8-26)28(46)47)44(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/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3,(H,46,47);8-10,12-14,16,19,24-26H,3-7,11,15,17H2,1-2H3,(H,44,45)/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]-methylamino]cyclohexane-1-carboxylic acid;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-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;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 has a molecular weight of 1350.32 g/mol, XLogP of 13.02, 16 rotatable bonds, 2 hydrogen bond donors, and 15 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]-methylamino]cyclohexane-1-carboxylic acid;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 is sourced from PubChem (CID 159936100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).