methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate

C32H37F6N7O3 — CID 59614323

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

methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 59614323) has the molecular formula C32H37F6N7O3 and a molecular weight of 681.68 g/mol. Its IUPAC name is methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 59614323
• Molecular Formula: C32H37F6N7O3
• Molecular Weight: 681.68 g/mol
• Exact Mass: 681.29
• IUPAC Name: methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
• 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)NC1CCC(C(=O)OC)CC1
• InChI: InChI=1S/C32H37F6N7O3/c1-4-26-12-27(18-45(26)30(47)42-25-7-5-20(6-8-25)28(46)48-3)44(29-39-13-21(14-40-29)22-15-41-43(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3,(H,42,47)/t20?,25?,26-,27+/m1/s1
• InChIKey: ULCNYHKTXKYMGQ-IJBZRMJZSA-N
• XLogP: 6.22
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.68
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate (CID 59614323) is methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate.

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

The canonical SMILES for methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate 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)NC1CCC(C(=O)OC)CC1.

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

The InChIKey is ULCNYHKTXKYMGQ-IJBZRMJZSA-N. The full InChI is InChI=1S/C32H37F6N7O3/c1-4-26-12-27(18-45(26)30(47)42-25-7-5-20(6-8-25)28(46)48-3)44(29-39-13-21(14-40-29)22-15-41-43(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3,(H,42,47)/t20?,25?,26-,27+/m1/s1.

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

methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 681.68 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 59614323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).