tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine

C35H38F6N8O4 — CID 159598118

IUPACtert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(CCC(=O)[C@@H]2[C@H](O)CCN2C(=O)OC(C)(C)C)n1.Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(CN)n1
InChIInChI=1S/C23H27F3N4O4.C12H11F3N4/c1-13-9-14(15-11-27-20(28-12-15)23(24,25)26)10-16(29-13)5-6-17(31)19-18(32)7-8-30(19)21(33)34-22(2,3)4;1-7-2-8(3-10(4-16)19-7)9-5-17-11(18-6-9)12(13,14)15/h9-12,18-19,32H,5-8H2,1-4H3;2-3,5-6H,4,16H2,1H3/t18-,19-;/m1./s1
InChIKeyMLCOVWLSZATUFH-STYNFMPRSA-N
MW748.73 g/mol
LogP6.06
Rot. Bonds7

About tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine

tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine (PubChem CID 159598118) has the molecular formula C35H38F6N8O4 and a molecular weight of 748.73 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
PubChem CID159598118
Molecular FormulaC35H38F6N8O4
Molecular Weight748.73 g/mol
Exact Mass748.29
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(CCC(=O)[C@@H]2[C@H](O)CCN2C(=O)OC(C)(C)C)n1.Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(CN)n1
InChIInChI=1S/C23H27F3N4O4.C12H11F3N4/c1-13-9-14(15-11-27-20(28-12-15)23(24,25)26)10-16(29-13)5-6-17(31)19-18(32)7-8-30(19)21(33)34-22(2,3)4;1-7-2-8(3-10(4-16)19-7)9-5-17-11(18-6-9)12(13,14)15/h9-12,18-19,32H,5-8H2,1-4H3;2-3,5-6H,4,16H2,1H3/t18-,19-;/m1./s1
InChIKeyMLCOVWLSZATUFH-STYNFMPRSA-N
XLogP6.06
TPSA170.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.73
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine with MolForge

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Related Compounds

(2R,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 118008276
tert-butyl (2S,3R)-3-hydroxy-2-[([6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118008324
Tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118009073
tert-butyl (2S,3S)-3-hydroxy-2-[([6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118019723
tert-butyl (2S,3R)-3-hydroxy-2-[([6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118019931
tert-butyl (2S,3S,5S)-3-hydroxy-2-methyl-5-[([2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118019933
(2S,3R)-3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 122439657
Tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123294128
Tert-butyl 3-hydroxy-2-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123725908
tert-butyl (2S)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 144826172
Tert-butyl 3-hydroxy-2-methyl-5-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
CID 144826383
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine (CID 159598118) is tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine is Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(CCC(=O)[C@@H]2[C@H](O)CCN2C(=O)OC(C)(C)C)n1.Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(CN)n1.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?
The InChIKey is MLCOVWLSZATUFH-STYNFMPRSA-N. The full InChI is InChI=1S/C23H27F3N4O4.C12H11F3N4/c1-13-9-14(15-11-27-20(28-12-15)23(24,25)26)10-16(29-13)5-6-17(31)19-18(32)7-8-30(19)21(33)34-22(2,3)4;1-7-2-8(3-10(4-16)19-7)9-5-17-11(18-6-9)12(13,14)15/h9-12,18-19,32H,5-8H2,1-4H3;2-3,5-6H,4,16H2,1H3/t18-,19-;/m1./s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine?
tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine has a molecular weight of 748.73 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-2-[3-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 159598118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).