1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

C28H30F3N7O2 — CID 148535134

IUPAC1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
SMILESCn1ncc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)c1C(F)(F)F
InChIInChI=1S/C28H30F3N7O2/c1-27(2,3)25-36-24(37-40-25)22(39)14-17-8-6-5-7-16-13-18(9-10-19(16)17)20-11-12-32-26(34-20)35-21-15-33-38(4)23(21)28(29,30)31/h9-13,15,17H,5-8,14H2,1-4H3,(H,32,34,35)/t17-/m0/s1
InChIKeyMRBBBYBFFGRWMM-KRWDZBQOSA-N
MW553.59 g/mol
LogP6.40
Rot. Bonds6

About 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (PubChem CID 148535134) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
PubChem CID148535134
Molecular FormulaC28H30F3N7O2
Molecular Weight553.59 g/mol
Exact Mass553.24
IUPAC Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
SMILESCn1ncc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)c1C(F)(F)F
InChIInChI=1S/C28H30F3N7O2/c1-27(2,3)25-36-24(37-40-25)22(39)14-17-8-6-5-7-16-13-18(9-10-19(16)17)20-11-12-32-26(34-20)35-21-15-33-38(4)23(21)28(29,30)31/h9-13,15,17H,5-8,14H2,1-4H3,(H,32,34,35)/t17-/m0/s1
InChIKeyMRBBBYBFFGRWMM-KRWDZBQOSA-N
XLogP6.40
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone with MolForge

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Related Compounds

5-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135355838
5-(tert-butyl)-4-methyl-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4H-1,2,4-triazole-3-carboxamide
CID 135355927
3-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
CID 135356003
3-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-5-carboxamide
CID 135356007
5-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135356032
N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392437
2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392508
N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393303
N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393342
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(1-methyltetrazol-5-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118393402
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-((2-oxoimidazolidin-1-yl)methyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393419
2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393434

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?
The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (CID 148535134) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.
What is the SMILES notation for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?
The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is Cn1ncc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)n2)c1C(F)(F)F.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?
The InChIKey is MRBBBYBFFGRWMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-27(2,3)25-36-24(37-40-25)22(39)14-17-8-6-5-7-16-13-18(9-10-19(16)17)20-11-12-32-26(34-20)35-21-15-33-38(4)23(21)28(29,30)31/h9-13,15,17H,5-8,14H2,1-4H3,(H,32,34,35)/t17-/m0/s1.
What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?
1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone has a molecular weight of 553.59 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is sourced from PubChem (CID 148535134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).