[5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H20F2N4O2 — CID 90411987

IUPAC[5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cc(F)ccc1-c1ccn[nH]1)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIInChI=1S/C22H20F2N4O2/c23-14-1-4-17(19-7-8-26-27-19)18(10-14)22(29)28-16-3-5-20(28)13(9-16)12-30-21-6-2-15(24)11-25-21/h1-2,4,6-8,10-11,13,16,20H,3,5,9,12H2,(H,26,27)
InChIKeyTXWBBDDTBCZZRU-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.82
Rot. Bonds5

About [5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411987) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is [5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411987
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name[5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cc(F)ccc1-c1ccn[nH]1)N1C2CCC1C(COc1ccc(F)cn1)C2
InChIInChI=1S/C22H20F2N4O2/c23-14-1-4-17(19-7-8-26-27-19)18(10-14)22(29)28-16-3-5-20(28)13(9-16)12-30-21-6-2-15(24)11-25-21/h1-2,4,6-8,10-11,13,16,20H,3,5,9,12H2,(H,26,27)
InChIKeyTXWBBDDTBCZZRU-UHFFFAOYSA-N
XLogP3.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411987) is [5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cc(F)ccc1-c1ccn[nH]1)N1C2CCC1C(COc1ccc(F)cn1)C2.
What is the InChIKey of [5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is TXWBBDDTBCZZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c23-14-1-4-17(19-7-8-26-27-19)18(10-14)22(29)28-16-3-5-20(28)13(9-16)12-30-21-6-2-15(24)11-25-21/h1-2,4,6-8,10-11,13,16,20H,3,5,9,12H2,(H,26,27).
What are the key properties of [5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 410.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(1H-pyrazol-5-yl)phenyl]-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).