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

C34H41F6N7O3 — CID 142791076

About 4-[[[3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 142791076) has the molecular formula C34H41F6N7O3 and a molecular weight of 709.74 g/mol. Its IUPAC name is 4-[[[3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 142791076
• Molecular Formula: C34H41F6N7O3
• Molecular Weight: 709.74 g/mol
• Exact Mass: 709.32
• IUPAC Name: 4-[[[3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-3-oxopropyl]amino]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)CCNCC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C34H41F6N7O3/c1-3-28-13-29(20-46(28)30(48)8-9-41-14-21-4-6-23(7-5-21)31(49)50)47(32-42-15-24(16-43-32)25-17-44-45(2)19-25)18-22-10-26(33(35,36)37)12-27(11-22)34(38,39)40/h10-12,15-17,19,21,23,28-29,41H,3-9,13-14,18,20H2,1-2H3,(H,49,50)/t21?,23?,28-,29+/m1/s1
• InChIKey: FIVDALSLFSNVNW-LETQFEAESA-N
• XLogP: 6.17
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.74
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[[3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 142791076) is 4-[[[3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[[3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-3-oxopropyl]amino]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)CCNCC1CCC(C(=O)O)CC1.

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

The InChIKey is FIVDALSLFSNVNW-LETQFEAESA-N. The full InChI is InChI=1S/C34H41F6N7O3/c1-3-28-13-29(20-46(28)30(48)8-9-41-14-21-4-6-23(7-5-21)31(49)50)47(32-42-15-24(16-43-32)25-17-44-45(2)19-25)18-22-10-26(33(35,36)37)12-27(11-22)34(38,39)40/h10-12,15-17,19,21,23,28-29,41H,3-9,13-14,18,20H2,1-2H3,(H,49,50)/t21?,23?,28-,29+/m1/s1.

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

4-[[[3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 709.74 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142791076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).