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Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate

C26H29F3N4O7S — CID 177309621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(=O)n(Cc2cccc(C(F)(F)F)c2)c2nc(S(C)(=O)=O)ncc12
InChIInChI=1S/C26H29F3N4O7S/c1-24(2,3)39-22(35)33(23(36)40-25(4,5)6)18-12-19(34)32(14-15-9-8-10-16(11-15)26(27,28)29)20-17(18)13-30-21(31-20)41(7,37)38/h8-13H,14H2,1-7H3
InChIKeyQOZHCJWHXWFNIC-UHFFFAOYSA-N
MW598.60 g/mol
LogP4.94
Rot. Bonds4

About Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate

Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate (PubChem CID 177309621) has the molecular formula C26H29F3N4O7S and a molecular weight of 598.60 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate
PubChem CID177309621
Molecular FormulaC26H29F3N4O7S
Molecular Weight598.60 g/mol
Exact Mass598.17
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(=O)n(Cc2cccc(C(F)(F)F)c2)c2nc(S(C)(=O)=O)ncc12
InChIInChI=1S/C26H29F3N4O7S/c1-24(2,3)39-22(35)33(23(36)40-25(4,5)6)18-12-19(34)32(14-15-9-8-10-16(11-15)26(27,28)29)20-17(18)13-30-21(31-20)41(7,37)38/h8-13H,14H2,1-7H3
InChIKeyQOZHCJWHXWFNIC-UHFFFAOYSA-N
XLogP4.94
TPSA137.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.60
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate?
The IUPAC name of Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate (CID 177309621) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(=O)n(Cc2cccc(C(F)(F)F)c2)c2nc(S(C)(=O)=O)ncc12.
What is the InChIKey of Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate?
The InChIKey is QOZHCJWHXWFNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O7S/c1-24(2,3)39-22(35)33(23(36)40-25(4,5)6)18-12-19(34)32(14-15-9-8-10-16(11-15)26(27,28)29)20-17(18)13-30-21(31-20)41(7,37)38/h8-13H,14H2,1-7H3.
What are the key properties of Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate?
Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate has a molecular weight of 598.60 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 177309621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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