tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride

C47H58ClF8N9O7 — CID 159337849

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

tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride (PubChem CID 159337849) has the molecular formula C47H58ClF8N9O7 and a molecular weight of 1048.47 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride
• PubChem CID: 159337849
• Molecular Formula: C47H58ClF8N9O7
• Molecular Weight: 1048.47 g/mol
• Exact Mass: 1047.40
• IUPAC Name: tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN.Cl
• InChI: InChI=1S/C24H28F4N4O3.C12H11F3N4.C11H18FNO4.ClH/c1-13-10-29-18(16-11-30-21(31-12-16)24(26,27)28)8-15(13)6-7-20(33)19-9-17(25)14(2)32(19)22(34)35-23(3,4)5;1-7-4-17-10(2-8(7)3-16)9-5-18-11(19-6-9)12(13,14)15;1-6-7(12)5-8(9(14)15)13(6)10(16)17-11(2,3)4;/h8,10-12,14,17,19H,6-7,9H2,1-5H3;2,4-6H,3,16H2,1H3;6-8H,5H2,1-4H3,(H,14,15);1H/t14-,17+,19-;;6-,7+,8-;/m0.0./s1
• InChIKey: AIYOIBOPUVTUPD-CQDBUWRVSA-N
• XLogP: 9.66
• TPSA: 216.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.47
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride (CID 159337849) is tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride.

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

The canonical SMILES for tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride is C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN.Cl.

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

The InChIKey is AIYOIBOPUVTUPD-CQDBUWRVSA-N. The full InChI is InChI=1S/C24H28F4N4O3.C12H11F3N4.C11H18FNO4.ClH/c1-13-10-29-18(16-11-30-21(31-12-16)24(26,27)28)8-15(13)6-7-20(33)19-9-17(25)14(2)32(19)22(34)35-23(3,4)5;1-7-4-17-10(2-8(7)3-16)9-5-18-11(19-6-9)12(13,14)15;1-6-7(12)5-8(9(14)15)13(6)10(16)17-11(2,3)4;/h8,10-12,14,17,19H,6-7,9H2,1-5H3;2,4-6H,3,16H2,1H3;6-8H,5H2,1-4H3,(H,14,15);1H/t14-,17+,19-;;6-,7+,8-;/m0.0./s1.

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

tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride has a molecular weight of 1048.47 g/mol, XLogP of 9.66, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 159337849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).