tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate

C24H24F2N6O3 — CID 153301342

IUPACtert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCN(C(=O)c1ncnn1C)c1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C24H24F2N6O3/c1-24(2,3)35-23(34)32-17(15-8-6-7-9-16(15)19(25)26)12-14-10-11-18(29-20(14)32)30(4)22(33)21-27-13-28-31(21)5/h6-13,19H,1-5H3
InChIKeyFWFCJSNUFLGQJX-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 153301342) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID153301342
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Nametert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCN(C(=O)c1ncnn1C)c1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C24H24F2N6O3/c1-24(2,3)35-23(34)32-17(15-8-6-7-9-16(15)19(25)26)12-14-10-11-18(29-20(14)32)30(4)22(33)21-27-13-28-31(21)5/h6-13,19H,1-5H3
InChIKeyFWFCJSNUFLGQJX-UHFFFAOYSA-N
XLogP4.83
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 153301342) is tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate is CN(C(=O)c1ncnn1C)c1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is FWFCJSNUFLGQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-24(2,3)35-23(34)32-17(15-8-6-7-9-16(15)19(25)26)12-14-10-11-18(29-20(14)32)30(4)22(33)21-27-13-28-31(21)5/h6-13,19H,1-5H3.
What are the key properties of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[methyl-(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 153301342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).