methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate

C15H12ClF3N4O3 — CID 87132705

IUPACmethyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate
SMILESCOC(=O)CC1c2nc(Cl)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C15H12ClF3N4O3/c1-26-12(24)4-10-13-9(2-3-11(16)21-13)14(25)23(10)8-5-20-22(6-8)7-15(17,18)19/h2-3,5-6,10H,4,7H2,1H3
InChIKeyLNELIRKHKNHNQB-UHFFFAOYSA-N
MW388.73 g/mol
LogP2.76
Rot. Bonds4

About methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate

methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate (PubChem CID 87132705) has the molecular formula C15H12ClF3N4O3 and a molecular weight of 388.73 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate
PubChem CID87132705
Molecular FormulaC15H12ClF3N4O3
Molecular Weight388.73 g/mol
Exact Mass388.06
IUPAC Namemethyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate
SMILESCOC(=O)CC1c2nc(Cl)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C15H12ClF3N4O3/c1-26-12(24)4-10-13-9(2-3-11(16)21-13)14(25)23(10)8-5-20-22(6-8)7-15(17,18)19/h2-3,5-6,10H,4,7H2,1H3
InChIKeyLNELIRKHKNHNQB-UHFFFAOYSA-N
XLogP2.76
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate?
The IUPAC name of methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate (CID 87132705) is methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate.
What is the SMILES notation for methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate?
The canonical SMILES for methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate is COC(=O)CC1c2nc(Cl)ccc2C(=O)N1c1cnn(CC(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate?
The InChIKey is LNELIRKHKNHNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O3/c1-26-12(24)4-10-13-9(2-3-11(16)21-13)14(25)23(10)8-5-20-22(6-8)7-15(17,18)19/h2-3,5-6,10H,4,7H2,1H3.
What are the key properties of methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate?
methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate has a molecular weight of 388.73 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-7-yl]acetate is sourced from PubChem (CID 87132705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).