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

C126H144F24N28O12 — CID 159923008

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

bis(4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylic acid);bis((2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid) (PubChem CID 159923008) has the molecular formula C126H144F24N28O12 and a molecular weight of 2698.67 g/mol. Its IUPAC name is bis(4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylic acid);bis((2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid).

Molecular Properties

• Compound Name: bis(4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylic acid);bis((2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid)
• PubChem CID: 159923008
• Molecular Formula: C126H144F24N28O12
• Molecular Weight: 2698.67 g/mol
• Exact Mass: 2697.11
• IUPAC Name: bis(4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylic acid);bis((2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]pyrrolidine-2-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(CC)CC1CCC(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)N(CC)CC1CCC(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)N1CCC[C@H]1C(=O)O.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)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/2C34H41F6N7O3.2C29H31F6N7O3/c2*1-4-28-13-29(20-47(28)32(50)45(5-2)17-21-6-8-23(9-7-21)30(48)49)46(31-41-14-24(15-42-31)25-16-43-44(3)19-25)18-22-10-26(33(35,36)37)12-27(11-22)34(38,39)40;2*1-3-22-10-23(16-42(22)27(45)40-6-4-5-24(40)25(43)44)41(26-36-11-18(12-37-26)19-13-38-39(2)15-19)14-17-7-20(28(30,31)32)9-21(8-17)29(33,34)35/h2*10-12,14-16,19,21,23,28-29H,4-9,13,17-18,20H2,1-3H3,(H,48,49);2*7-9,11-13,15,22-24H,3-6,10,14,16H2,1-2H3,(H,43,44)/t2*21?,23?,28-,29+;2*22-,23+,24+/m1111/s1
• InChIKey: NYQPGBXRQZVLRL-RLAONRGNSA-N
• XLogP: 25.10
• TPSA: 430.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2698.67
LogP ≤ 5	25.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

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

The IUPAC name of bis(4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylic acid);bis((2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid) (CID 159923008) is bis(4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylic acid);bis((2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid).

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

The canonical SMILES for bis(4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylic acid);bis((2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]pyrrolidine-2-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(CC)CC1CCC(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)N(CC)CC1CCC(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)N1CCC[C@H]1C(=O)O.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)N1CCC[C@H]1C(=O)O.

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

The InChIKey is NYQPGBXRQZVLRL-RLAONRGNSA-N. The full InChI is InChI=1S/2C34H41F6N7O3.2C29H31F6N7O3/c2*1-4-28-13-29(20-47(28)32(50)45(5-2)17-21-6-8-23(9-7-21)30(48)49)46(31-41-14-24(15-42-31)25-16-43-44(3)19-25)18-22-10-26(33(35,36)37)12-27(11-22)34(38,39)40;2*1-3-22-10-23(16-42(22)27(45)40-6-4-5-24(40)25(43)44)41(26-36-11-18(12-37-26)19-13-38-39(2)15-19)14-17-7-20(28(30,31)32)9-21(8-17)29(33,34)35/h2*10-12,14-16,19,21,23,28-29H,4-9,13,17-18,20H2,1-3H3,(H,48,49);2*7-9,11-13,15,22-24H,3-6,10,14,16H2,1-2H3,(H,43,44)/t2*21?,23?,28-,29+;2*22-,23+,24+/m1111/s1.

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

bis(4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylic acid);bis((2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid) has a molecular weight of 2698.67 g/mol, XLogP of 25.10, 34 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]-ethylamino]methyl]cyclohexane-1-carboxylic acid);bis((2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid) is sourced from PubChem (CID 159923008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).