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

C23H22F2N6O3 — CID 153301345

IUPACtert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C23H22F2N6O3/c1-23(2,3)34-22(33)31-16(14-7-5-6-8-15(14)18(24)25)11-13-9-10-17(28-19(13)31)29-21(32)20-26-12-27-30(20)4/h5-12,18H,1-4H3,(H,28,29,32)
InChIKeyJXPAYNZYWXXSGM-UHFFFAOYSA-N
MW468.46 g/mol
LogP4.80
Rot. Bonds4

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

tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 153301345) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(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-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID153301345
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Nametert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C23H22F2N6O3/c1-23(2,3)34-22(33)31-16(14-7-5-6-8-15(14)18(24)25)11-13-9-10-17(28-19(13)31)29-21(32)20-26-12-27-30(20)4/h5-12,18H,1-4H3,(H,28,29,32)
InChIKeyJXPAYNZYWXXSGM-UHFFFAOYSA-N
XLogP4.80
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(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-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 153301345) is tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(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-[(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-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate is Cn1ncnc1C(=O)Nc1ccc2cc(-c3ccccc3C(F)F)n(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is JXPAYNZYWXXSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-23(2,3)34-22(33)31-16(14-7-5-6-8-15(14)18(24)25)11-13-9-10-17(28-19(13)31)29-21(32)20-26-12-27-30(20)4/h5-12,18H,1-4H3,(H,28,29,32).
What are the key properties of tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 468.46 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(difluoromethyl)phenyl]-6-[(2-methyl-1,2,4-triazole-3-carbonyl)amino]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 153301345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).