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

C23H20ClF3N6O3 — CID 134328138

IUPACtert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-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)c(F)c4F)cc23)cn1
InChIInChI=1S/C23H20ClF3N6O3/c1-23(2,3)36-22(35)33-16-9-28-14(5-12(16)21(31-33)11-8-29-32(4)10-11)18-13(25)6-15(19(26)20(18)27)30-17(34)7-24/h5-6,8-10H,7H2,1-4H3,(H,30,34)
InChIKeyPWZGHRAAXRNASX-UHFFFAOYSA-N
MW520.90 g/mol
LogP4.88
Rot. Bonds4

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

tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate (PubChem CID 134328138) has the molecular formula C23H20ClF3N6O3 and a molecular weight of 520.90 g/mol. Its IUPAC name is tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate
PubChem CID134328138
Molecular FormulaC23H20ClF3N6O3
Molecular Weight520.90 g/mol
Exact Mass520.12
IUPAC Nametert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-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)c(F)c4F)cc23)cn1
InChIInChI=1S/C23H20ClF3N6O3/c1-23(2,3)36-22(35)33-16-9-28-14(5-12(16)21(31-33)11-8-29-32(4)10-11)18-13(25)6-15(19(26)20(18)27)30-17(34)7-24/h5-6,8-10H,7H2,1-4H3,(H,30,34)
InChIKeyPWZGHRAAXRNASX-UHFFFAOYSA-N
XLogP4.88
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate (CID 134328138) is tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-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)c(F)c4F)cc23)cn1.
What is the InChIKey of tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?
The InChIKey is PWZGHRAAXRNASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3/c1-23(2,3)36-22(35)33-16-9-28-14(5-12(16)21(31-33)11-8-29-32(4)10-11)18-13(25)6-15(19(26)20(18)27)30-17(34)7-24/h5-6,8-10H,7H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?
tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate has a molecular weight of 520.90 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 134328138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).