tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine

C44H51F8N9O7 — CID 157296600

IUPACtert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@]1(C)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C23H26F4N4O3.C11H9F3N4.C10H16FNO4/c1-21(2,3)34-20(33)31-12-15(24)10-22(31,4)19(32)8-6-16-9-17(30-13-29-16)14-5-7-18(28-11-14)23(25,26)27;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h5,7,9,11,13,15H,6,8,10,12H2,1-4H3;1-3,5-6H,4,15H2;6-7H,4-5H2,1-3H3,(H,13,14)/t15-,22+;;6-,7+/m1.1/s1
InChIKeyBBKNOVXOQKZPSO-YQEOYEAFSA-N
MW969.93 g/mol
LogP8.23
Rot. Bonds8

About tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine

tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine (PubChem CID 157296600) has the molecular formula C44H51F8N9O7 and a molecular weight of 969.93 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
PubChem CID157296600
Molecular FormulaC44H51F8N9O7
Molecular Weight969.93 g/mol
Exact Mass969.38
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@@]1(C)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C23H26F4N4O3.C11H9F3N4.C10H16FNO4/c1-21(2,3)34-20(33)31-12-15(24)10-22(31,4)19(32)8-6-16-9-17(30-13-29-16)14-5-7-18(28-11-14)23(25,26)27;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h5,7,9,11,13,15H,6,8,10,12H2,1-4H3;1-3,5-6H,4,15H2;6-7H,4-5H2,1-3H3,(H,13,14)/t15-,22+;;6-,7+/m1.1/s1
InChIKeyBBKNOVXOQKZPSO-YQEOYEAFSA-N
XLogP8.23
TPSA216.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.93
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine with MolForge

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Related Compounds

Tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate
CID 123174161
(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanamine
CID 157282510
tert-butyl (2R,3R)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379466
tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379469
tert-butyl (2S,3R,5S)-5-[3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;3-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;hydrochloride
CID 157581960
tert-butyl (2S,4R)-4-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
CID 157603712
tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
CID 157747143
tert-butyl (2R,3S)-3-fluoro-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;hydrochloride
CID 157795002
tert-butyl 4-[methyl-(4-pyridin-3-ylimidazole-1-carbonyl)amino]piperidine-1-carboxylate;N-methyl-N-piperidin-4-yl-4-pyridin-3-ylimidazole-1-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 157817013
tert-butyl (2S,4R)-2-[3-[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 157948252
tert-butyl (2R,3S)-3-fluoro-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate
CID 157960923
tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 158016679

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine (CID 157296600) is tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine is CC(C)(C)OC(=O)N1C[C@H](F)C[C@@]1(C)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine?
The InChIKey is BBKNOVXOQKZPSO-YQEOYEAFSA-N. The full InChI is InChI=1S/C23H26F4N4O3.C11H9F3N4.C10H16FNO4/c1-21(2,3)34-20(33)31-12-15(24)10-22(31,4)19(32)8-6-16-9-17(30-13-29-16)14-5-7-18(28-11-14)23(25,26)27;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h5,7,9,11,13,15H,6,8,10,12H2,1-4H3;1-3,5-6H,4,15H2;6-7H,4-5H2,1-3H3,(H,13,14)/t15-,22+;;6-,7+/m1.1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine?
tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine has a molecular weight of 969.93 g/mol, XLogP of 8.23, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-methyl-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine is sourced from PubChem (CID 157296600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).