tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

C22H21ClFN5O2 — CID 118914223

IUPACtert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCn1cc(-c2cc3cnc(Nc4ccc(F)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H21ClFN5O2/c1-22(2,3)31-21(30)29-18(14-11-26-28(4)12-14)7-13-10-25-20(9-19(13)29)27-17-6-5-15(24)8-16(17)23/h5-12H,1-4H3,(H,25,27)
InChIKeyREGXQNJJTYDTNX-UHFFFAOYSA-N
MW441.89 g/mol
LogP5.76
Rot. Bonds3

About tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 118914223) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID118914223
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Nametert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCn1cc(-c2cc3cnc(Nc4ccc(F)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H21ClFN5O2/c1-22(2,3)31-21(30)29-18(14-11-26-28(4)12-14)7-13-10-25-20(9-19(13)29)27-17-6-5-15(24)8-16(17)23/h5-12H,1-4H3,(H,25,27)
InChIKeyREGXQNJJTYDTNX-UHFFFAOYSA-N
XLogP5.76
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 66547425
CID 66547425
CID 68310278
CID 68310278
CID 44587531
CID 44587531
CID 66546905
CID 66546905
CID 66547424
CID 66547424
CID 66547597
CID 66547597
CID 66548460
CID 66548460
CID 68291016
CID 68291016
CID 68291366
CID 68291366
CID 68291448
CID 68291448
CID 68310582
CID 68310582
CID 74222108
CID 74222108

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 118914223) is tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is Cn1cc(-c2cc3cnc(Nc4ccc(F)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is REGXQNJJTYDTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-22(2,3)31-21(30)29-18(14-11-26-28(4)12-14)7-13-10-25-20(9-19(13)29)27-17-6-5-15(24)8-16(17)23/h5-12H,1-4H3,(H,25,27).
What are the key properties of tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 441.89 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-chloro-4-fluoroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 118914223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).