tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C20H19ClF2N2O2 — CID 172845909

IUPACtert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCc1cccc(-n2c(C(=O)OC(C)(C)C)cc3ccc(Cl)nc32)c1C(F)F
InChIInChI=1S/C20H19ClF2N2O2/c1-11-6-5-7-13(16(11)17(22)23)25-14(19(26)27-20(2,3)4)10-12-8-9-15(21)24-18(12)25/h5-10,17H,1-4H3
InChIKeyXKMMAOJYKZBZPK-UHFFFAOYSA-N
MW392.83 g/mol
LogP5.88
Rot. Bonds3

About tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate

tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172845909) has the molecular formula C20H19ClF2N2O2 and a molecular weight of 392.83 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172845909
Molecular FormulaC20H19ClF2N2O2
Molecular Weight392.83 g/mol
Exact Mass392.11
IUPAC Nametert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCc1cccc(-n2c(C(=O)OC(C)(C)C)cc3ccc(Cl)nc32)c1C(F)F
InChIInChI=1S/C20H19ClF2N2O2/c1-11-6-5-7-13(16(11)17(22)23)25-14(19(26)27-20(2,3)4)10-12-8-9-15(21)24-18(12)25/h5-10,17H,1-4H3
InChIKeyXKMMAOJYKZBZPK-UHFFFAOYSA-N
XLogP5.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.83
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172793144
tert-butyl 6-chloro-1-(2-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172752088
tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172798309
tert-butyl 1-(2-methylphenyl)-6-[(1-methylpyrazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172796555
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 175221672
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
CID 158329237
tert-butyl 2-methyl-6-sulfanylbenzoate
CID 170757157
3-O-tert-butyl 6-O-ethyl 2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]pyrazolo[1,5-a]pyridine-3,6-dicarboxylate
CID 156828761
1-O-tert-butyl 2-O-ethyl 6-chloro-5-methylpyrrolo[2,3-b]pyridine-1,2-dicarboxylate
CID 73013562
tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 142408790
tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate
CID 89314738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172845909) is tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate is Cc1cccc(-n2c(C(=O)OC(C)(C)C)cc3ccc(Cl)nc32)c1C(F)F.
What is the InChIKey of tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is XKMMAOJYKZBZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O2/c1-11-6-5-7-13(16(11)17(22)23)25-14(19(26)27-20(2,3)4)10-12-8-9-15(21)24-18(12)25/h5-10,17H,1-4H3.
What are the key properties of tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 392.83 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-1-[2-(difluoromethyl)-3-methylphenyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172845909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).