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

C29H32F6N6O3 — CID 74832113

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

oxan-4-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 74832113) has the molecular formula C29H32F6N6O3 and a molecular weight of 626.60 g/mol. Its IUPAC name is oxan-4-yl 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-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
• PubChem CID: 74832113
• Molecular Formula: C29H32F6N6O3
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.24
• IUPAC Name: oxan-4-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
• SMILES: CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCOCC1
• InChI: InChI=1S/C29H32F6N6O3/c1-3-23-11-24(17-41(23)27(42)44-25-4-6-43-7-5-25)40(26-36-12-19(13-37-26)20-14-38-39(2)16-20)15-18-8-21(28(30,31)32)10-22(9-18)29(33,34)35/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3
• InChIKey: YFDKBIUXEVPGGT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.60
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 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-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (CID 74832113) is oxan-4-yl 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-yl 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-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCOCC1.

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

The InChIKey is YFDKBIUXEVPGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N6O3/c1-3-23-11-24(17-41(23)27(42)44-25-4-6-43-7-5-25)40(26-36-12-19(13-37-26)20-14-38-39(2)16-20)15-18-8-21(28(30,31)32)10-22(9-18)29(33,34)35/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3.

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

oxan-4-yl 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 626.60 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl 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 74832113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).