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

C23H26F2N6O — CID 167367902

IUPAC4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2cc(F)c(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@]2(C)CC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C23H26F2N6O/c1-22-4-5-23(2,30-22)21(25)18(8-22)31(3)20-12-26-17(11-27-20)15-6-16(24)14(7-19(15)32)13-9-28-29-10-13/h6-7,9-12,18,21,30,32H,4-5,8H2,1-3H3,(H,28,29)/t18-,21-,22-,23+/m0/s1
InChIKeyFELHMYZDMNSJLQ-FDTGPBLFSA-N
MW440.50 g/mol
LogP3.83
Rot. Bonds4

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

4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167367902) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID167367902
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2cc(F)c(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@]2(C)CC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C23H26F2N6O/c1-22-4-5-23(2,30-22)21(25)18(8-22)31(3)20-12-26-17(11-27-20)15-6-16(24)14(7-19(15)32)13-9-28-29-10-13/h6-7,9-12,18,21,30,32H,4-5,8H2,1-3H3,(H,28,29)/t18-,21-,22-,23+/m0/s1
InChIKeyFELHMYZDMNSJLQ-FDTGPBLFSA-N
XLogP3.83
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol (CID 167367902) is 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol is CN(c1cnc(-c2cc(F)c(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@]2(C)CC[C@@](C)(N2)[C@H]1F.
What is the InChIKey of 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is FELHMYZDMNSJLQ-FDTGPBLFSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-22-4-5-23(2,30-22)21(25)18(8-22)31(3)20-12-26-17(11-27-20)15-6-16(24)14(7-19(15)32)13-9-28-29-10-13/h6-7,9-12,18,21,30,32H,4-5,8H2,1-3H3,(H,28,29)/t18-,21-,22-,23+/m0/s1.
What are the key properties of 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 440.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167367902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).