2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol

C21H22F2N6O — CID 167368418

IUPAC2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@@H]2CC(F)(F)[C@H](C1)N2
InChIInChI=1S/C21H22F2N6O/c1-29(15-5-14-7-21(22,23)19(6-15)28-14)20-11-24-17(10-25-20)16-3-2-12(4-18(16)30)13-8-26-27-9-13/h2-4,8-11,14-15,19,28,30H,5-7H2,1H3,(H,26,27)/t14-,15+,19+/m1/s1
InChIKeyKRBGNMAVWVXGQJ-VCBZYWHSSA-N
MW412.44 g/mol
LogP3.20
Rot. Bonds4

About 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol

2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167368418) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID167368418
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@@H]2CC(F)(F)[C@H](C1)N2
InChIInChI=1S/C21H22F2N6O/c1-29(15-5-14-7-21(22,23)19(6-15)28-14)20-11-24-17(10-25-20)16-3-2-12(4-18(16)30)13-8-26-27-9-13/h2-4,8-11,14-15,19,28,30H,5-7H2,1H3,(H,26,27)/t14-,15+,19+/m1/s1
InChIKeyKRBGNMAVWVXGQJ-VCBZYWHSSA-N
XLogP3.20
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol (CID 167368418) is 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol is CN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@@H]2CC(F)(F)[C@H](C1)N2.
What is the InChIKey of 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is KRBGNMAVWVXGQJ-VCBZYWHSSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-29(15-5-14-7-21(22,23)19(6-15)28-14)20-11-24-17(10-25-20)16-3-2-12(4-18(16)30)13-8-26-27-9-13/h2-4,8-11,14-15,19,28,30H,5-7H2,1H3,(H,26,27)/t14-,15+,19+/m1/s1.
What are the key properties of 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 412.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167368418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).