tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate

C28H34F6N6O2 — CID 87310455

About tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 87310455) has the molecular formula C28H34F6N6O2 and a molecular weight of 600.61 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
• PubChem CID: 87310455
• Molecular Formula: C28H34F6N6O2
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.26
• IUPAC Name: tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H34F6N6O2/c1-6-22-10-23(16-40(22)25(41)42-26(2,3)4)39(24-35-11-18(12-36-24)19-13-37-38(5)15-19)14-17-7-20(27(29,30)31)9-21(8-17)28(32,33)34/h7-9,11-13,19,22-23H,6,10,14-16H2,1-5H3/t19?,22-,23+/m1/s1
• InChIKey: CBHIDXFBYIBBOH-XDQLBQEWSA-N
• XLogP: 6.32
• TPSA: 74.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (CID 87310455) is tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)CN1C(=O)OC(C)(C)C.

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

The InChIKey is CBHIDXFBYIBBOH-XDQLBQEWSA-N. The full InChI is InChI=1S/C28H34F6N6O2/c1-6-22-10-23(16-40(22)25(41)42-26(2,3)4)39(24-35-11-18(12-36-24)19-13-37-38(5)15-19)14-17-7-20(27(29,30)31)9-21(8-17)28(32,33)34/h7-9,11-13,19,22-23H,6,10,14-16H2,1-5H3/t19?,22-,23+/m1/s1.

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

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 600.61 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87310455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).