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

C33H37F6N5O4 — CID 157289272

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

4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 157289272) has the molecular formula C33H37F6N5O4 and a molecular weight of 681.68 g/mol. Its IUPAC name is 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 157289272
• Molecular Formula: C33H37F6N5O4
• Molecular Weight: 681.68 g/mol
• Exact Mass: 681.27
• IUPAC Name: 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)CN1C(=O)OCC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C33H37F6N5O4/c1-3-27-13-28(18-44(27)31(47)48-19-20-4-6-22(7-5-20)29(45)46)43(30-40-14-24(15-41-30)23-8-9-42(2)17-23)16-21-10-25(32(34,35)36)12-26(11-21)33(37,38)39/h8-12,14-15,17,20,22,27-28H,3-7,13,16,18-19H2,1-2H3,(H,45,46)/t20?,22?,27-,28+/m1/s1
• InChIKey: CMHYIZVUQGDWDA-ZOLOTPGISA-N
• XLogP: 7.41
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.68
LogP ≤ 5	7.41
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-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid (CID 157289272) is 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)CN1C(=O)OCC1CCC(C(=O)O)CC1.

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

The InChIKey is CMHYIZVUQGDWDA-ZOLOTPGISA-N. The full InChI is InChI=1S/C33H37F6N5O4/c1-3-27-13-28(18-44(27)31(47)48-19-20-4-6-22(7-5-20)29(45)46)43(30-40-14-24(15-41-30)23-8-9-42(2)17-23)16-21-10-25(32(34,35)36)12-26(11-21)33(37,38)39/h8-12,14-15,17,20,22,27-28H,3-7,13,16,18-19H2,1-2H3,(H,45,46)/t20?,22?,27-,28+/m1/s1.

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

4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 681.68 g/mol, XLogP of 7.41, 9 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-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157289272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).