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

C41H47ClF6N8O4 — CID 159172315

IUPACtert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
SMILESC[C@@H]1CC[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1.C[C@@H]1CC[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C23H27F3N4O3.C18H19F3N4O.ClH/c1-14-5-8-18(30(14)21(32)33-22(2,3)4)19(31)9-7-16-11-17(29-13-28-16)15-6-10-20(27-12-15)23(24,25)26;1-11-2-5-14(25-11)16(26)6-4-13-8-15(24-10-23-13)12-3-7-17(22-9-12)18(19,20)21;/h6,10-14,18H,5,7-9H2,1-4H3;3,7-11,14,25H,2,4-6H2,1H3;1H/t14-,18+;11-,14+;/m11./s1
InChIKeyWTWKSFMKPBOBFF-VUHDWBAMSA-N
MW865.32 g/mol
LogP8.47
Rot. Bonds10

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

tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride (PubChem CID 159172315) has the molecular formula C41H47ClF6N8O4 and a molecular weight of 865.32 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
PubChem CID159172315
Molecular FormulaC41H47ClF6N8O4
Molecular Weight865.32 g/mol
Exact Mass864.33
IUPAC Nametert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
SMILESC[C@@H]1CC[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1.C[C@@H]1CC[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C23H27F3N4O3.C18H19F3N4O.ClH/c1-14-5-8-18(30(14)21(32)33-22(2,3)4)19(31)9-7-16-11-17(29-13-28-16)15-6-10-20(27-12-15)23(24,25)26;1-11-2-5-14(25-11)16(26)6-4-13-8-15(24-10-23-13)12-3-7-17(22-9-12)18(19,20)21;/h6,10-14,18H,5,7-9H2,1-4H3;3,7-11,14,25H,2,4-6H2,1H3;1H/t14-,18+;11-,14+;/m11./s1
InChIKeyWTWKSFMKPBOBFF-VUHDWBAMSA-N
XLogP8.47
TPSA153.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.32
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

Tert-butyl 5-[4-[4-amino-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66836701
tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67128020
Tert-butyl 4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118008216
tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118008220
Tert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118008258
tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118008259
tert-butyl (2R,3S)-3-fluoro-2-[([6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118019713
tert-butyl (2R,3R)-3-fluoro-2-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118019724
tert-butyl (2S)-4-oxo-2-[([6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118019820
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[([6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118019829
tert-butyl (2R,5S)-2-methyl-5-[([6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118019839
tert-butyl (1R,3S,5R)-3-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 118019880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
The IUPAC name of tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride (CID 159172315) is tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride is C[C@@H]1CC[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1.C[C@@H]1CC[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
The InChIKey is WTWKSFMKPBOBFF-VUHDWBAMSA-N. The full InChI is InChI=1S/C23H27F3N4O3.C18H19F3N4O.ClH/c1-14-5-8-18(30(14)21(32)33-22(2,3)4)19(31)9-7-16-11-17(29-13-28-16)15-6-10-20(27-12-15)23(24,25)26;1-11-2-5-14(25-11)16(26)6-4-13-8-15(24-10-23-13)12-3-7-17(22-9-12)18(19,20)21;/h6,10-14,18H,5,7-9H2,1-4H3;3,7-11,14,25H,2,4-6H2,1H3;1H/t14-,18+;11-,14+;/m11./s1.
What are the key properties of tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride has a molecular weight of 865.32 g/mol, XLogP of 8.47, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-methyl-5-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,5R)-5-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 159172315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).