tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

C26H30F5N5O4S — CID 66969282

IUPACtert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C26H30F5N5O4S/c1-24(2,3)36(23(39)40)15(12-35-14-25(27,28)8-6-19(35)37)11-20(38)34-9-7-16-17(13-34)32-22(18-5-4-10-41-18)33-21(16)26(29,30)31/h4-5,10,15H,6-9,11-14H2,1-3H3,(H,39,40)/t15-/m0/s1
InChIKeyUSJJSHNDLXFJME-HNNXBMFYSA-N
MW603.61 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (PubChem CID 66969282) has the molecular formula C26H30F5N5O4S and a molecular weight of 603.61 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
PubChem CID66969282
Molecular FormulaC26H30F5N5O4S
Molecular Weight603.61 g/mol
Exact Mass603.19
IUPAC Nametert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C26H30F5N5O4S/c1-24(2,3)36(23(39)40)15(12-35-14-25(27,28)8-6-19(35)37)11-20(38)34-9-7-16-17(13-34)32-22(18-5-4-10-41-18)33-21(16)26(29,30)31/h4-5,10,15H,6-9,11-14H2,1-3H3,(H,39,40)/t15-/m0/s1
InChIKeyUSJJSHNDLXFJME-HNNXBMFYSA-N
XLogP4.90
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (CID 66969282) is tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.
What is the InChIKey of tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The InChIKey is USJJSHNDLXFJME-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H30F5N5O4S/c1-24(2,3)36(23(39)40)15(12-35-14-25(27,28)8-6-19(35)37)11-20(38)34-9-7-16-17(13-34)32-22(18-5-4-10-41-18)33-21(16)26(29,30)31/h4-5,10,15H,6-9,11-14H2,1-3H3,(H,39,40)/t15-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid has a molecular weight of 603.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66969282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).