10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C31H35FN6O3 — CID 58043703

IUPAC10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCCn1nc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc1C
InChIInChI=1S/C31H35FN6O3/c1-6-38-18(2)9-28(34-38)33-24-10-20(16-35(5)29(24)40)22-12-21(32)13-25(23(22)17-39)37-8-7-36-26(30(37)41)11-19-14-31(3,4)15-27(19)36/h9-13,16,39H,6-8,14-15,17H2,1-5H3,(H,33,34)
InChIKeyZJTUTXUSZVLCGN-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.54
Rot. Bonds6

About 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 58043703) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID58043703
Molecular FormulaC31H35FN6O3
Molecular Weight558.66 g/mol
Exact Mass558.28
IUPAC Name10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCCn1nc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc1C
InChIInChI=1S/C31H35FN6O3/c1-6-38-18(2)9-28(34-38)33-24-10-20(16-35(5)29(24)40)22-12-21(32)13-25(23(22)17-39)37-8-7-36-26(30(37)41)11-19-14-31(3,4)15-27(19)36/h9-13,16,39H,6-8,14-15,17H2,1-5H3,(H,33,34)
InChIKeyZJTUTXUSZVLCGN-UHFFFAOYSA-N
XLogP4.54
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 58043703) is 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CCn1nc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)cc1C.
What is the InChIKey of 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is ZJTUTXUSZVLCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-6-38-18(2)9-28(34-38)33-24-10-20(16-35(5)29(24)40)22-12-21(32)13-25(23(22)17-39)37-8-7-36-26(30(37)41)11-19-14-31(3,4)15-27(19)36/h9-13,16,39H,6-8,14-15,17H2,1-5H3,(H,33,34).
What are the key properties of 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 558.66 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[5-[(1-ethyl-5-methylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 58043703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).