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

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridin-2-one
CID 16654130
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
4-chloro-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 129453025
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 154079979
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate
CID 160728999
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626145
tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 66590500
3,5-dimethyl-N-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 46127402
2-amino-N-methoxy-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 154975964
tert-butyl N-methyl-N-(2-methylsulfonyl-8-propan-2-ylpyrido[4,3-d]pyrimidin-5-yl)carbamate
CID 166547376
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839

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).