5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid

C19H13ClF2N6O3 — CID 134327993

IUPAC5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
SMILESCn1cc(-c2nn(C(=O)O)c3cnc(-c4c(F)cc(NC(=O)CCl)cc4F)cc23)cn1
InChIInChI=1S/C19H13ClF2N6O3/c1-27-8-9(6-24-27)18-11-4-14(23-7-15(11)28(26-18)19(30)31)17-12(21)2-10(3-13(17)22)25-16(29)5-20/h2-4,6-8H,5H2,1H3,(H,25,29)(H,30,31)
InChIKeyTWZYEAYISGQCJC-UHFFFAOYSA-N
MW446.80 g/mol
LogP3.48
Rot. Bonds4

About 5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid

5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (PubChem CID 134327993) has the molecular formula C19H13ClF2N6O3 and a molecular weight of 446.80 g/mol. Its IUPAC name is 5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
PubChem CID134327993
Molecular FormulaC19H13ClF2N6O3
Molecular Weight446.80 g/mol
Exact Mass446.07
IUPAC Name5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
SMILESCn1cc(-c2nn(C(=O)O)c3cnc(-c4c(F)cc(NC(=O)CCl)cc4F)cc23)cn1
InChIInChI=1S/C19H13ClF2N6O3/c1-27-8-9(6-24-27)18-11-4-14(23-7-15(11)28(26-18)19(30)31)17-12(21)2-10(3-13(17)22)25-16(29)5-20/h2-4,6-8H,5H2,1H3,(H,25,29)(H,30,31)
InChIKeyTWZYEAYISGQCJC-UHFFFAOYSA-N
XLogP3.48
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.80
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The IUPAC name of 5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (CID 134327993) is 5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is Cn1cc(-c2nn(C(=O)O)c3cnc(-c4c(F)cc(NC(=O)CCl)cc4F)cc23)cn1.
What is the InChIKey of 5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The InChIKey is TWZYEAYISGQCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N6O3/c1-27-8-9(6-24-27)18-11-4-14(23-7-15(11)28(26-18)19(30)31)17-12(21)2-10(3-13(17)22)25-16(29)5-20/h2-4,6-8H,5H2,1H3,(H,25,29)(H,30,31).
What are the key properties of 5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid has a molecular weight of 446.80 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloroacetyl)amino]-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 134327993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).