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

C34H41F6N7O3 — CID 42633702

About 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-[[[(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 (PubChem CID 42633702) has the molecular formula C34H41F6N7O3 and a molecular weight of 709.74 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]-ethylamino]methyl]cyclohexane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 42633702
• Molecular Formula: C34H41F6N7O3
• Molecular Weight: 709.74 g/mol
• Exact Mass: 709.32
• 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]-ethylamino]methyl]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)N(CC)CC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C34H41F6N7O3/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/h10-12,14-16,19,21,23,28-29H,4-9,13,17-18,20H2,1-3H3,(H,48,49)/t21?,23?,28-,29+/m1/s1
• InChIKey: PACBPACUJAVVBE-LETQFEAESA-N
• XLogP: 7.11
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.74
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-ethylamino]methyl]cyclohexane-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]-ethylamino]methyl]cyclohexane-1-carboxylic acid (CID 42633702) is 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.

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]-ethylamino]methyl]cyclohexane-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]-ethylamino]methyl]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)N(CC)CC1CCC(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]-ethylamino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is PACBPACUJAVVBE-LETQFEAESA-N. The full InChI is InChI=1S/C34H41F6N7O3/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/h10-12,14-16,19,21,23,28-29H,4-9,13,17-18,20H2,1-3H3,(H,48,49)/t21?,23?,28-,29+/m1/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]-ethylamino]methyl]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]-ethylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 709.74 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]-ethylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 42633702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).