tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H26F3N5O4 — CID 123224065

IUPACtert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC1(O)CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H26F3N5O4/c1-20(2,3)34-19(32)30-11-21(4,33)8-16(30)18(31)27-10-14-7-15(29-12-28-14)13-5-6-17(26-9-13)22(23,24)25/h5-7,9,12,16,33H,8,10-11H2,1-4H3,(H,27,31)
InChIKeyLXXXGXBVFUOEKC-UHFFFAOYSA-N
MW481.48 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123224065) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID123224065
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC1(O)CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H26F3N5O4/c1-20(2,3)34-19(32)30-11-21(4,33)8-16(30)18(31)27-10-14-7-15(29-12-28-14)13-5-6-17(26-9-13)22(23,24)25/h5-7,9,12,16,33H,8,10-11H2,1-4H3,(H,27,31)
InChIKeyLXXXGXBVFUOEKC-UHFFFAOYSA-N
XLogP2.93
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268389
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268196
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[6-(trifluoromethyl)pyridin-2-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268388
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451880
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[3-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451882
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451883
(4R)-3-[2-[[(1S)-1-[5-[(4,4-difluoropiperidin-1-yl)methyl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451901
(4R)-3-[2-[[(1S)-1-[6-[(4,4-difluoropiperidin-1-yl)methyl]pyridin-3-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 118121705
US9758538, Example 129
CID 124193966
US9758538, Example 127
CID 124194113
(S)-4-((2-(dimethylamino)-2-oxoethyl) (4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl) butyl)amino)-2-((2-(trifluoromethyl)pyrimidin-4-yl) amino) butanoic Acid
CID 139464264
(2S)-4-[[2-(dimethylamino)-2-oxoethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139464425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 123224065) is tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC1(O)CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LXXXGXBVFUOEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-20(2,3)34-19(32)30-11-21(4,33)8-16(30)18(31)27-10-14-7-15(29-12-28-14)13-5-6-17(26-9-13)22(23,24)25/h5-7,9,12,16,33H,8,10-11H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 481.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-methyl-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123224065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).