tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H27FN4O2 — CID 90419868

IUPACtert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCNc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C24H27FN4O2/c1-24(2,3)31-23(30)29-11-8-15(9-12-29)21-14-19-17(7-10-27-22(19)28-21)18-13-16(25)5-6-20(18)26-4/h5-8,10,13-14,26H,9,11-12H2,1-4H3,(H,27,28)
InChIKeyLJRMVKPHCPDBFZ-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.43
Rot. Bonds3

About tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90419868) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90419868
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Nametert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCNc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C24H27FN4O2/c1-24(2,3)31-23(30)29-11-8-15(9-12-29)21-14-19-17(7-10-27-22(19)28-21)18-13-16(25)5-6-20(18)26-4/h5-8,10,13-14,26H,9,11-12H2,1-4H3,(H,27,28)
InChIKeyLJRMVKPHCPDBFZ-UHFFFAOYSA-N
XLogP5.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90419868) is tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CNc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LJRMVKPHCPDBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-24(2,3)31-23(30)29-11-8-15(9-12-29)21-14-19-17(7-10-27-22(19)28-21)18-13-16(25)5-6-20(18)26-4/h5-8,10,13-14,26H,9,11-12H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90419868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).