tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine

C41H51F8N11O9 — CID 158141521

About tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine

tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine (PubChem CID 158141521) has the molecular formula C41H51F8N11O9 and a molecular weight of 993.91 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine
• PubChem CID: 158141521
• Molecular Formula: C41H51F8N11O9
• Molecular Weight: 993.91 g/mol
• Exact Mass: 993.37
• IUPAC Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CN
• InChI: InChI=1S/C21H25F4N5O4.C10H10F3N5O.C10H16FNO4/c1-20(2,3)34-19(32)29-11-13(22)7-14(29)15(31)6-5-12-10-30(28-18(12)33-4)17-9-26-16(8-27-17)21(23,24)25;1-19-9-6(2-14)5-18(17-9)8-4-15-7(3-16-8)10(11,12)13;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h8-10,13-14H,5-7,11H2,1-4H3;3-5H,2,14H2,1H3;6-7H,4-5H2,1-3H3,(H,13,14)/t13-,14+;;6-,7+/m1.1/s1
• InChIKey: FTZQWDCNGWGLAL-GEWAJIFGSA-N
• XLogP: 6.11
• TPSA: 245.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.91
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine?

The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine (CID 158141521) is tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine.

What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine?

The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CN.

What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine?

The InChIKey is FTZQWDCNGWGLAL-GEWAJIFGSA-N. The full InChI is InChI=1S/C21H25F4N5O4.C10H10F3N5O.C10H16FNO4/c1-20(2,3)34-19(32)29-11-13(22)7-14(29)15(31)6-5-12-10-30(28-18(12)33-4)17-9-26-16(8-27-17)21(23,24)25;1-19-9-6(2-14)5-18(17-9)8-4-15-7(3-16-8)10(11,12)13;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h8-10,13-14H,5-7,11H2,1-4H3;3-5H,2,14H2,1H3;6-7H,4-5H2,1-3H3,(H,13,14)/t13-,14+;;6-,7+/m1.1/s1.

What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine?

tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine has a molecular weight of 993.91 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-fluoro-2-[3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methanamine is sourced from PubChem (CID 158141521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).