6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one

C16H15ClF3IN5OPS — CID 142329772

IUPAC6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one
SMILESCSN(C)c1cc(C(F)(F)F)ccc1Nc1cc(Cl)nc2c1c(=O)n(C)n2PI
InChIInChI=1S/C16H15ClF3IN5OPS/c1-24-15(27)13-10(7-12(17)23-14(13)26(24)28-21)22-9-5-4-8(16(18,19)20)6-11(9)25(2)29-3/h4-7,28H,1-3H3,(H,22,23)
InChIKeyGYJHJFAHGWOPSN-UHFFFAOYSA-N
MW575.72 g/mol
LogP5.66
Rot. Bonds5

About 6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one

6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one (PubChem CID 142329772) has the molecular formula C16H15ClF3IN5OPS and a molecular weight of 575.72 g/mol. Its IUPAC name is 6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one
PubChem CID142329772
Molecular FormulaC16H15ClF3IN5OPS
Molecular Weight575.72 g/mol
Exact Mass574.94
IUPAC Name6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one
SMILESCSN(C)c1cc(C(F)(F)F)ccc1Nc1cc(Cl)nc2c1c(=O)n(C)n2PI
InChIInChI=1S/C16H15ClF3IN5OPS/c1-24-15(27)13-10(7-12(17)23-14(13)26(24)28-21)22-9-5-4-8(16(18,19)20)6-11(9)25(2)29-3/h4-7,28H,1-3H3,(H,22,23)
InChIKeyGYJHJFAHGWOPSN-UHFFFAOYSA-N
XLogP5.66
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one (CID 142329772) is 6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one is CSN(C)c1cc(C(F)(F)F)ccc1Nc1cc(Cl)nc2c1c(=O)n(C)n2PI.
What is the InChIKey of 6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is GYJHJFAHGWOPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3IN5OPS/c1-24-15(27)13-10(7-12(17)23-14(13)26(24)28-21)22-9-5-4-8(16(18,19)20)6-11(9)25(2)29-3/h4-7,28H,1-3H3,(H,22,23).
What are the key properties of 6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one?
6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 575.72 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 142329772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).