N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide

C20H19ClF3N5O3 — CID 90119129

IUPACN-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1nccc2nn(Cc3ccc(OCC(F)(F)F)c(Cl)c3)cc12
InChIInChI=1S/C20H19ClF3N5O3/c1-12(30)25-6-7-27-19(31)18-14-10-29(28-16(14)4-5-26-18)9-13-2-3-17(15(21)8-13)32-11-20(22,23)24/h2-5,8,10H,6-7,9,11H2,1H3,(H,25,30)(H,27,31)
InChIKeyCMKVIHWBZQJKFX-UHFFFAOYSA-N
MW469.85 g/mol
LogP2.94
Rot. Bonds8

About N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide

N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide (PubChem CID 90119129) has the molecular formula C20H19ClF3N5O3 and a molecular weight of 469.85 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide
PubChem CID90119129
Molecular FormulaC20H19ClF3N5O3
Molecular Weight469.85 g/mol
Exact Mass469.11
IUPAC NameN-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1nccc2nn(Cc3ccc(OCC(F)(F)F)c(Cl)c3)cc12
InChIInChI=1S/C20H19ClF3N5O3/c1-12(30)25-6-7-27-19(31)18-14-10-29(28-16(14)4-5-26-18)9-13-2-3-17(15(21)8-13)32-11-20(22,23)24/h2-5,8,10H,6-7,9,11H2,1H3,(H,25,30)(H,27,31)
InChIKeyCMKVIHWBZQJKFX-UHFFFAOYSA-N
XLogP2.94
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide (CID 90119129) is N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide is CC(=O)NCCNC(=O)c1nccc2nn(Cc3ccc(OCC(F)(F)F)c(Cl)c3)cc12.
What is the InChIKey of N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide?
The InChIKey is CMKVIHWBZQJKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O3/c1-12(30)25-6-7-27-19(31)18-14-10-29(28-16(14)4-5-26-18)9-13-2-3-17(15(21)8-13)32-11-20(22,23)24/h2-5,8,10H,6-7,9,11H2,1H3,(H,25,30)(H,27,31).
What are the key properties of N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide?
N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide has a molecular weight of 469.85 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazolo[4,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 90119129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).