tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate

C28H28F3N5O3 — CID 66873953

IUPACtert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
SMILESCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)nc31)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C28H28F3N5O3/c1-27(2,3)39-26(38)35-12-10-19-20-6-8-23(33-25(20)34(4)22(19)11-13-35)36-14-9-17(15-24(36)37)21-7-5-18(16-32-21)28(29,30)31/h5-9,14-16H,10-13H2,1-4H3
InChIKeyLCWGMCJVDSAVGS-UHFFFAOYSA-N
MW539.56 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate

tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate (PubChem CID 66873953) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
PubChem CID66873953
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Nametert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
SMILESCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)nc31)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C28H28F3N5O3/c1-27(2,3)39-26(38)35-12-10-19-20-6-8-23(33-25(20)34(4)22(19)11-13-35)36-14-9-17(15-24(36)37)21-7-5-18(16-32-21)28(29,30)31/h5-9,14-16H,10-13H2,1-4H3
InChIKeyLCWGMCJVDSAVGS-UHFFFAOYSA-N
XLogP5.14
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate 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

1-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-11-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one;hydrochloride
CID 67971044
tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
CID 86721514
tert-butyl 9-methyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 70583041
tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 58093376
tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 86721498
tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 90292401
tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 141242572
tert-butyl 6-methyl-8-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-1-yl]-1,3,4,5-tetrahydroazepino[4,3-b]indole-2-carboxylate
CID 70805297
1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 58079421
1-(8-ethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
CID 162562317
1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
CID 66724646
1-(10-ethyl-2,3,4,5-tetrahydro-1H-azepino[3,4-b]indol-8-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
CID 163425163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate?
The IUPAC name of tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate (CID 66873953) is tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate is Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)nc31)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate?
The InChIKey is LCWGMCJVDSAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-27(2,3)39-26(38)35-12-10-19-20-6-8-23(33-25(20)34(4)22(19)11-13-35)36-14-9-17(15-24(36)37)21-7-5-18(16-32-21)28(29,30)31/h5-9,14-16H,10-13H2,1-4H3.
What are the key properties of tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate?
tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate has a molecular weight of 539.56 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-5-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate is sourced from PubChem (CID 66873953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).