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

C126H141F24N25O12 — CID 161422336

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

(1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid;(1S)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid;4-[2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 161422336) has the molecular formula C126H141F24N25O12 and a molecular weight of 2653.63 g/mol. Its IUPAC name is (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid;(1S)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid;4-[2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid;(1S)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid;4-[2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 161422336
• Molecular Formula: C126H141F24N25O12
• Molecular Weight: 2653.63 g/mol
• Exact Mass: 2652.08
• IUPAC Name: (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid;(1S)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid;4-[2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-oxoethyl]cyclohexane-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)C1CCC[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)C1CCC[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)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
• InChI: InChI=1S/C34H41F6N7O3.C32H36F6N6O3.2C30H32F6N6O3/c1-4-28-13-29(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;1-3-26-12-27(18-43(26)28(45)10-19-4-6-21(7-5-19)29(46)47)44(30-39-13-22(14-40-30)23-15-41-42(2)17-23)16-20-8-24(31(33,34)35)11-25(9-20)32(36,37)38;2*1-3-22-10-23(16-41(22)26(43)24-5-4-6-25(24)27(44)45)42(28-37-11-18(12-38-28)19-13-39-40(2)15-19)14-17-7-20(29(31,32)33)9-21(8-17)30(34,35)36/h10-12,14-16,19,21,23,28-29H,4-9,13,17-18,20H2,1-3H3,(H,48,49);8-9,11,13-15,17,19,21,26-27H,3-7,10,12,16,18H2,1-2H3,(H,46,47);2*7-9,11-13,15,22-25H,3-6,10,14,16H2,1-2H3,(H,44,45)/t21?,23?,28-,29+;19?,21?,26-,27+;22-,23+,24?,25+;22-,23+,24?,25-/m1111/s1
• InChIKey: VWXAVIYOAHHYSY-OKJXCASUSA-N
• XLogP: 25.29
• TPSA: 421.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2653.63
LogP ≤ 5	25.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

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

The IUPAC name of (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid;(1S)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid;4-[2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 161422336) is (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid;(1S)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid;4-[2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid;(1S)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid;4-[2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-oxoethyl]cyclohexane-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)C1CCC[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)C1CCC[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)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.

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

The InChIKey is VWXAVIYOAHHYSY-OKJXCASUSA-N. The full InChI is InChI=1S/C34H41F6N7O3.C32H36F6N6O3.2C30H32F6N6O3/c1-4-28-13-29(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;1-3-26-12-27(18-43(26)28(45)10-19-4-6-21(7-5-19)29(46)47)44(30-39-13-22(14-40-30)23-15-41-42(2)17-23)16-20-8-24(31(33,34)35)11-25(9-20)32(36,37)38;2*1-3-22-10-23(16-41(22)26(43)24-5-4-6-25(24)27(44)45)42(28-37-11-18(12-38-28)19-13-39-40(2)15-19)14-17-7-20(29(31,32)33)9-21(8-17)30(34,35)36/h10-12,14-16,19,21,23,28-29H,4-9,13,17-18,20H2,1-3H3,(H,48,49);8-9,11,13-15,17,19,21,26-27H,3-7,10,12,16,18H2,1-2H3,(H,46,47);2*7-9,11-13,15,22-25H,3-6,10,14,16H2,1-2H3,(H,44,45)/t21?,23?,28-,29+;19?,21?,26-,27+;22-,23+,24?,25+;22-,23+,24?,25-/m1111/s1.

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

(1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid;(1S)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid;4-[2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 2653.63 g/mol, XLogP of 25.29, 35 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid;(1S)-2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]cyclopentane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid;4-[2-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161422336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).