2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide

C21H25F2N5O2 — CID 167368628

IUPAC2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(O)c(-c2cnc(N(C)[C@H]3C[C@@H]4CC[C@@H](N4)[C@H]3F)cn2)cc1F
InChIInChI=1S/C21H25F2N5O2/c1-27(2)21(30)12-8-18(29)13(7-14(12)22)16-9-25-19(10-24-16)28(3)17-6-11-4-5-15(26-11)20(17)23/h7-11,15,17,20,26,29H,4-6H2,1-3H3/t11-,15+,17-,20+/m0/s1
InChIKeyOOAOPCDCZOOZLX-CAOLWCJQSA-N
MW417.46 g/mol
LogP2.36
Rot. Bonds4

About 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide

2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide (PubChem CID 167368628) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide
PubChem CID167368628
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(O)c(-c2cnc(N(C)[C@H]3C[C@@H]4CC[C@@H](N4)[C@H]3F)cn2)cc1F
InChIInChI=1S/C21H25F2N5O2/c1-27(2)21(30)12-8-18(29)13(7-14(12)22)16-9-25-19(10-24-16)28(3)17-6-11-4-5-15(26-11)20(17)23/h7-11,15,17,20,26,29H,4-6H2,1-3H3/t11-,15+,17-,20+/m0/s1
InChIKeyOOAOPCDCZOOZLX-CAOLWCJQSA-N
XLogP2.36
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide (CID 167368628) is 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(O)c(-c2cnc(N(C)[C@H]3C[C@@H]4CC[C@@H](N4)[C@H]3F)cn2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide?
The InChIKey is OOAOPCDCZOOZLX-CAOLWCJQSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-27(2)21(30)12-8-18(29)13(7-14(12)22)16-9-25-19(10-24-16)28(3)17-6-11-4-5-15(26-11)20(17)23/h7-11,15,17,20,26,29H,4-6H2,1-3H3/t11-,15+,17-,20+/m0/s1.
What are the key properties of 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide?
2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide has a molecular weight of 417.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 167368628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).