tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate

C23H21Cl2FN6O3 — CID 134327980

IUPACtert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCn1cc(-c2nn(C(=O)OC(C)(C)C)c3cnc(-c4c(F)cc(NC(=O)CCl)cc4Cl)cc23)cn1
InChIInChI=1S/C23H21Cl2FN6O3/c1-23(2,3)35-22(34)32-18-10-27-17(7-14(18)21(30-32)12-9-28-31(4)11-12)20-15(25)5-13(6-16(20)26)29-19(33)8-24/h5-7,9-11H,8H2,1-4H3,(H,29,33)
InChIKeyLBEDYLJFPJTXJZ-UHFFFAOYSA-N
MW519.36 g/mol
LogP5.25
Rot. Bonds4

About tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate

tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate (PubChem CID 134327980) has the molecular formula C23H21Cl2FN6O3 and a molecular weight of 519.36 g/mol. Its IUPAC name is tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate
PubChem CID134327980
Molecular FormulaC23H21Cl2FN6O3
Molecular Weight519.36 g/mol
Exact Mass518.10
IUPAC Nametert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCn1cc(-c2nn(C(=O)OC(C)(C)C)c3cnc(-c4c(F)cc(NC(=O)CCl)cc4Cl)cc23)cn1
InChIInChI=1S/C23H21Cl2FN6O3/c1-23(2,3)35-22(34)32-18-10-27-17(7-14(18)21(30-32)12-9-28-31(4)11-12)20-15(25)5-13(6-16(20)26)29-19(33)8-24/h5-7,9-11H,8H2,1-4H3,(H,29,33)
InChIKeyLBEDYLJFPJTXJZ-UHFFFAOYSA-N
XLogP5.25
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.36
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate (CID 134327980) is tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate is Cn1cc(-c2nn(C(=O)OC(C)(C)C)c3cnc(-c4c(F)cc(NC(=O)CCl)cc4Cl)cc23)cn1.
What is the InChIKey of tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?
The InChIKey is LBEDYLJFPJTXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN6O3/c1-23(2,3)35-22(34)32-18-10-27-17(7-14(18)21(30-32)12-9-28-31(4)11-12)20-15(25)5-13(6-16(20)26)29-19(33)8-24/h5-7,9-11H,8H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?
tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate has a molecular weight of 519.36 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-chloro-4-[(2-chloroacetyl)amino]-6-fluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 134327980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).