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

C31H34F6N6O4 — CID 87463645

About 4-[(2R)-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)-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 87463645) has the molecular formula C31H34F6N6O4 and a molecular weight of 668.64 g/mol. Its IUPAC name is 4-[(2R)-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)-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: 87463645
• Molecular Formula: C31H34F6N6O4
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.25
• IUPAC Name: 4-[(2R)-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]1CC(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/C31H34F6N6O4/c1-3-24-11-25(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/h8-10,12-14,16,19,24-26H,3-7,11,15,17H2,1-2H3,(H,44,45)/t19?,24-,25?,26?/m1/s1
• InChIKey: CRTKLUCNYXNYEE-GZVBZDDRSA-N
• XLogP: 6.55
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-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)-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 87463645) is 4-[(2R)-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)-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)-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]1CC(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)-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 CRTKLUCNYXNYEE-GZVBZDDRSA-N. The full InChI is InChI=1S/C31H34F6N6O4/c1-3-24-11-25(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/h8-10,12-14,16,19,24-26H,3-7,11,15,17H2,1-2H3,(H,44,45)/t19?,24-,25?,26?/m1/s1.

What are the key properties of 4-[(2R)-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)-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 668.64 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-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 87463645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).