tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate

C22H22FN5O4S — CID 86706303

IUPACtert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cc3cnc(Nc4ccc(F)cc4)cc3n2S(C)(=O)=O)cn1
InChIInChI=1S/C22H22FN5O4S/c1-22(2,3)32-21(29)27-13-15(12-25-27)18-9-14-11-24-20(10-19(14)28(18)33(4,30)31)26-17-7-5-16(23)6-8-17/h5-13H,1-4H3,(H,24,26)
InChIKeyOEXSOKFYGKLSOB-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate

tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate (PubChem CID 86706303) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate
PubChem CID86706303
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC Nametert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cc3cnc(Nc4ccc(F)cc4)cc3n2S(C)(=O)=O)cn1
InChIInChI=1S/C22H22FN5O4S/c1-22(2,3)32-21(29)27-13-15(12-25-27)18-9-14-11-24-20(10-19(14)28(18)33(4,30)31)26-17-7-5-16(23)6-8-17/h5-13H,1-4H3,(H,24,26)
InChIKeyOEXSOKFYGKLSOB-UHFFFAOYSA-N
XLogP4.37
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate (CID 86706303) is tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cc3cnc(Nc4ccc(F)cc4)cc3n2S(C)(=O)=O)cn1.
What is the InChIKey of tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate?
The InChIKey is OEXSOKFYGKLSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4S/c1-22(2,3)32-21(29)27-13-15(12-25-27)18-9-14-11-24-20(10-19(14)28(18)33(4,30)31)26-17-7-5-16(23)6-8-17/h5-13H,1-4H3,(H,24,26).
What are the key properties of tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate?
tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-fluoroanilino)-1-methylsulfonylpyrrolo[3,2-c]pyridin-2-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 86706303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).