1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one

C26H27ClFN7OS — CID 123408295

IUPAC1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one
SMILESCc1nn(C)cc1CN(C)CC=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C26H27ClFN7OS/c1-16-17(13-34(3)32-16)12-33(2)9-4-5-23(36)35-10-8-19-22(14-35)37-26-24(19)25(29-15-30-26)31-18-6-7-21(28)20(27)11-18/h4-7,11,13,15H,8-10,12,14H2,1-3H3,(H,29,30,31)
InChIKeyKNKBWLXATPLPOL-UHFFFAOYSA-N
MW540.07 g/mol
LogP4.84
Rot. Bonds7

About 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one

1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one (PubChem CID 123408295) has the molecular formula C26H27ClFN7OS and a molecular weight of 540.07 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one
PubChem CID123408295
Molecular FormulaC26H27ClFN7OS
Molecular Weight540.07 g/mol
Exact Mass539.17
IUPAC Name1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one
SMILESCc1nn(C)cc1CN(C)CC=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C26H27ClFN7OS/c1-16-17(13-34(3)32-16)12-33(2)9-4-5-23(36)35-10-8-19-22(14-35)37-26-24(19)25(29-15-30-26)31-18-6-7-21(28)20(27)11-18/h4-7,11,13,15H,8-10,12,14H2,1-3H3,(H,29,30,31)
InChIKeyKNKBWLXATPLPOL-UHFFFAOYSA-N
XLogP4.84
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.07
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one?
The IUPAC name of 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one (CID 123408295) is 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one.
What is the SMILES notation for 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one?
The canonical SMILES for 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one is Cc1nn(C)cc1CN(C)CC=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1.
What is the InChIKey of 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one?
The InChIKey is KNKBWLXATPLPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7OS/c1-16-17(13-34(3)32-16)12-33(2)9-4-5-23(36)35-10-8-19-22(14-35)37-26-24(19)25(29-15-30-26)31-18-6-7-21(28)20(27)11-18/h4-7,11,13,15H,8-10,12,14H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one?
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one has a molecular weight of 540.07 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]but-2-en-1-one is sourced from PubChem (CID 123408295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).