ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

C16H18ClFN6O3 — CID 59333953

IUPACethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(Nc2nc(C)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2
InChIInChI=1S/C16H18ClFN6O3/c1-5-27-15(26)24-11-9(7-23(14(17)25)16(11,3)4)12(22-24)21-13-10(18)6-19-8(2)20-13/h6H,5,7H2,1-4H3,(H,19,20,21,22)
InChIKeyOTIJECJPHXSTQT-UHFFFAOYSA-N
MW396.81 g/mol
LogP3.28
Rot. Bonds3

About ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 59333953) has the molecular formula C16H18ClFN6O3 and a molecular weight of 396.81 g/mol. Its IUPAC name is ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
PubChem CID59333953
Molecular FormulaC16H18ClFN6O3
Molecular Weight396.81 g/mol
Exact Mass396.11
IUPAC Nameethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(Nc2nc(C)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2
InChIInChI=1S/C16H18ClFN6O3/c1-5-27-15(26)24-11-9(7-23(14(17)25)16(11,3)4)12(22-24)21-13-10(18)6-19-8(2)20-13/h6H,5,7H2,1-4H3,(H,19,20,21,22)
InChIKeyOTIJECJPHXSTQT-UHFFFAOYSA-N
XLogP3.28
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

US9518060, Example K8
CID 25159110
US9518060, Example K7
CID 25159111
US9518060, Example K6
CID 25159112
US9518060, Example K5
CID 25159113
US9518060, Example K4
CID 25154945
US9518060, Example J10
CID 25155219
US9518060, Example I2
CID 25155476
US11220518, Ex. No. I1
CID 25155477
Pkc-IN-1
CID 25155745
US11220518, Ex. No. E5
CID 25155746
US9518060, Example E2
CID 25155747
US11220518, Ex. No. D1
CID 25155748

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (CID 59333953) is ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(Nc2nc(C)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2.
What is the InChIKey of ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
The InChIKey is OTIJECJPHXSTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN6O3/c1-5-27-15(26)24-11-9(7-23(14(17)25)16(11,3)4)12(22-24)21-13-10(18)6-19-8(2)20-13/h6H,5,7H2,1-4H3,(H,19,20,21,22).
What are the key properties of ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?
ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 396.81 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 59333953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).