PAPHTJUXGYDYLA-RXSFTSLZSA-N

Name: PAPHTJUXGYDYLA-RXSFTSLZSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₇F₂N₃O₃ — CID 154465326

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC[(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

SMILESCC(C)(C)[C@@]12COC[C@H](C[C@H](OC(=O)c3cn(CC(F)F)c4ncccc34)C1)N2

InChIInChI=1S/C21H27F2N3O3/c1-20(2,3)21-8-14(7-13(25-21)11-28-12-21)29-19(27)16-9-26(10-17(22)23)18-15(16)5-4-6-24-18/h4-6,9,13-14,17,25H,7-8,10-12H2,1-3H3/t13-,14-,21-/m0/s1

InChIKeyPAPHTJUXGYDYLA-RXSFTSLZSA-N

MW407.46 g/mol

LogP3.39

Rot. Bonds4

About PAPHTJUXGYDYLA-RXSFTSLZSA-N

PAPHTJUXGYDYLA-RXSFTSLZSA-N (PubChem CID 154465326) has the molecular formula C₂₁H₂₇F₂N₃O₃ and a molecular weight of 407.46 g/mol. Its IUPAC name is [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name	PAPHTJUXGYDYLA-RXSFTSLZSA-N
PubChem CID	154465326
Molecular Formula	C₂₁H₂₇F₂N₃O₃
Molecular Weight	407.46 g/mol
Exact Mass	407.20
IUPAC Name	[(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILES	CC(C)(C)[C@@]12COC[C@H](C[C@H](OC(=O)c3cn(CC(F)F)c4ncccc34)C1)N2
InChI	InChI=1S/C21H27F2N3O3/c1-20(2,3)21-8-14(7-13(25-21)11-28-12-21)29-19(27)16-9-26(10-17(22)23)18-15(16)5-4-6-24-18/h4-6,9,13-14,17,25H,7-8,10-12H2,1-3H3/t13-,14-,21-/m0/s1
InChIKey	PAPHTJUXGYDYLA-RXSFTSLZSA-N
XLogP	3.39
TPSA	65.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.46
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of PAPHTJUXGYDYLA-RXSFTSLZSA-N?

The IUPAC name of PAPHTJUXGYDYLA-RXSFTSLZSA-N (CID 154465326) is [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

What is the SMILES notation for PAPHTJUXGYDYLA-RXSFTSLZSA-N?

The canonical SMILES for PAPHTJUXGYDYLA-RXSFTSLZSA-N is CC(C)(C)[C@@]12COC[C@H](C[C@H](OC(=O)c3cn(CC(F)F)c4ncccc34)C1)N2.

What is the InChIKey of PAPHTJUXGYDYLA-RXSFTSLZSA-N?

The InChIKey is PAPHTJUXGYDYLA-RXSFTSLZSA-N. The full InChI is InChI=1S/C21H27F2N3O3/c1-20(2,3)21-8-14(7-13(25-21)11-28-12-21)29-19(27)16-9-26(10-17(22)23)18-15(16)5-4-6-24-18/h4-6,9,13-14,17,25H,7-8,10-12H2,1-3H3/t13-,14-,21-/m0/s1.

What are the key properties of PAPHTJUXGYDYLA-RXSFTSLZSA-N?

PAPHTJUXGYDYLA-RXSFTSLZSA-N has a molecular weight of 407.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for PAPHTJUXGYDYLA-RXSFTSLZSA-N is sourced from PubChem (CID 154465326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 154465326 — identifiers, structure, computed properties (public domain)

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