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

C30H34F6N6O3 — CID 42634588

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

oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 42634588) has the molecular formula C30H34F6N6O3 and a molecular weight of 640.63 g/mol. Its IUPAC name is oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
• PubChem CID: 42634588
• Molecular Formula: C30H34F6N6O3
• Molecular Weight: 640.63 g/mol
• Exact Mass: 640.26
• IUPAC Name: oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-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(-c3cnn(C)c3)cn2)CN1C(=O)OCC1CCOCC1
• InChI: InChI=1S/C30H34F6N6O3/c1-3-25-11-26(17-42(25)28(43)45-18-19-4-6-44-7-5-19)41(27-37-12-21(13-38-27)22-14-39-40(2)16-22)15-20-8-23(29(31,32)33)10-24(9-20)30(34,35)36/h8-10,12-14,16,19,25-26H,3-7,11,15,17-18H2,1-2H3/t25-,26+/m1/s1
• InChIKey: WDXGJWFLTPZUPK-FTJBHMTQSA-N
• XLogP: 6.34
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.63
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (CID 42634588) is oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate.

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

The canonical SMILES for oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-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(-c3cnn(C)c3)cn2)CN1C(=O)OCC1CCOCC1.

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

The InChIKey is WDXGJWFLTPZUPK-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H34F6N6O3/c1-3-25-11-26(17-42(25)28(43)45-18-19-4-6-44-7-5-19)41(27-37-12-21(13-38-27)22-14-39-40(2)16-22)15-20-8-23(29(31,32)33)10-24(9-20)30(34,35)36/h8-10,12-14,16,19,25-26H,3-7,11,15,17-18H2,1-2H3/t25-,26+/m1/s1.

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

oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 640.63 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 42634588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).