5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine

C22H20FN3O3S — CID 90314196

IUPAC5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine
SMILESNc1ccc(-c2ccc(-c3ccccc3S(=O)(=O)N3C[C@@H]4C[C@H]3CO4)cc2F)cn1
InChIInChI=1S/C22H20FN3O3S/c23-20-9-14(5-7-18(20)15-6-8-22(24)25-11-15)19-3-1-2-4-21(19)30(27,28)26-12-17-10-16(26)13-29-17/h1-9,11,16-17H,10,12-13H2,(H2,24,25)/t16-,17-/m0/s1
InChIKeyNELGVJOKSYDWGT-IRXDYDNUSA-N
MW425.49 g/mol
LogP3.30
Rot. Bonds4

About 5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine

5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine (PubChem CID 90314196) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine
PubChem CID90314196
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine
SMILESNc1ccc(-c2ccc(-c3ccccc3S(=O)(=O)N3C[C@@H]4C[C@H]3CO4)cc2F)cn1
InChIInChI=1S/C22H20FN3O3S/c23-20-9-14(5-7-18(20)15-6-8-22(24)25-11-15)19-3-1-2-4-21(19)30(27,28)26-12-17-10-16(26)13-29-17/h1-9,11,16-17H,10,12-13H2,(H2,24,25)/t16-,17-/m0/s1
InChIKeyNELGVJOKSYDWGT-IRXDYDNUSA-N
XLogP3.30
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine (CID 90314196) is 5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine is Nc1ccc(-c2ccc(-c3ccccc3S(=O)(=O)N3C[C@@H]4C[C@H]3CO4)cc2F)cn1.
What is the InChIKey of 5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine?
The InChIKey is NELGVJOKSYDWGT-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c23-20-9-14(5-7-18(20)15-6-8-22(24)25-11-15)19-3-1-2-4-21(19)30(27,28)26-12-17-10-16(26)13-29-17/h1-9,11,16-17H,10,12-13H2,(H2,24,25)/t16-,17-/m0/s1.
What are the key properties of 5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine?
5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine has a molecular weight of 425.49 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]sulfonyl]phenyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 90314196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).