tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate

C16H15BrF2N4O2 — CID 86706334

IUPACtert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnn(C(F)F)c2)cc2cnc(Br)cc21
InChIInChI=1S/C16H15BrF2N4O2/c1-16(2,3)25-15(24)23-11(10-7-21-22(8-10)14(18)19)4-9-6-20-13(17)5-12(9)23/h4-8,14H,1-3H3
InChIKeyKNILVJCRLLNLAC-UHFFFAOYSA-N
MW413.22 g/mol
LogP4.84
Rot. Bonds2

About tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 86706334) has the molecular formula C16H15BrF2N4O2 and a molecular weight of 413.22 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID86706334
Molecular FormulaC16H15BrF2N4O2
Molecular Weight413.22 g/mol
Exact Mass412.03
IUPAC Nametert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnn(C(F)F)c2)cc2cnc(Br)cc21
InChIInChI=1S/C16H15BrF2N4O2/c1-16(2,3)25-15(24)23-11(10-7-21-22(8-10)14(18)19)4-9-6-20-13(17)5-12(9)23/h4-8,14H,1-3H3
InChIKeyKNILVJCRLLNLAC-UHFFFAOYSA-N
XLogP4.84
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 54.84
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 tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate (CID 86706334) is tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cnn(C(F)F)c2)cc2cnc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is KNILVJCRLLNLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N4O2/c1-16(2,3)25-15(24)23-11(10-7-21-22(8-10)14(18)19)4-9-6-20-13(17)5-12(9)23/h4-8,14H,1-3H3.
What are the key properties of tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 413.22 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 86706334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).