2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol

C22H23F2N7O — CID 167368124

IUPAC2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol
SMILESOc1cc(-n2ccnn2)c(F)cc1-c1cnc(N(C2CC2)[C@@H]2C[C@H]3CC[C@H](N3)[C@@H]2F)cn1
InChIInChI=1S/C22H23F2N7O/c23-15-8-14(20(32)9-18(15)30-6-5-27-29-30)17-10-26-21(11-25-17)31(13-2-3-13)19-7-12-1-4-16(28-12)22(19)24/h5-6,8-13,16,19,22,28,32H,1-4,7H2/t12-,16+,19-,22+/m1/s1
InChIKeyBOXIFXHQONPEQF-NLXPMNHFSA-N
MW439.47 g/mol
LogP2.77
Rot. Bonds5

About 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol

2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol (PubChem CID 167368124) has the molecular formula C22H23F2N7O and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol.

Molecular Properties

Compound Name2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol
PubChem CID167368124
Molecular FormulaC22H23F2N7O
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol
SMILESOc1cc(-n2ccnn2)c(F)cc1-c1cnc(N(C2CC2)[C@@H]2C[C@H]3CC[C@H](N3)[C@@H]2F)cn1
InChIInChI=1S/C22H23F2N7O/c23-15-8-14(20(32)9-18(15)30-6-5-27-29-30)17-10-26-21(11-25-17)31(13-2-3-13)19-7-12-1-4-16(28-12)22(19)24/h5-6,8-13,16,19,22,28,32H,1-4,7H2/t12-,16+,19-,22+/m1/s1
InChIKeyBOXIFXHQONPEQF-NLXPMNHFSA-N
XLogP2.77
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol with MolForge

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Related Compounds

2-[5-[cyclopropyl-[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 167368590
2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 167368579
2-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167367893
azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone
CID 167368655
4-fluoro-2-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-5-yl)phenol
CID 167368004
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
4-fluoro-2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650837
6-[2-fluoro-4-[5-[[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368302
5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol
CID 167367850
4-fluoro-2-[5-[[(1S,2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-3-yl)phenol
CID 167368633
2-[3-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
CID 167318998
2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
CID 166586607

Frequently Asked Questions

What is the IUPAC name of 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol?
The IUPAC name of 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol (CID 167368124) is 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol.
What is the SMILES notation for 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol?
The canonical SMILES for 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol is Oc1cc(-n2ccnn2)c(F)cc1-c1cnc(N(C2CC2)[C@@H]2C[C@H]3CC[C@H](N3)[C@@H]2F)cn1.
What is the InChIKey of 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol?
The InChIKey is BOXIFXHQONPEQF-NLXPMNHFSA-N. The full InChI is InChI=1S/C22H23F2N7O/c23-15-8-14(20(32)9-18(15)30-6-5-27-29-30)17-10-26-21(11-25-17)31(13-2-3-13)19-7-12-1-4-16(28-12)22(19)24/h5-6,8-13,16,19,22,28,32H,1-4,7H2/t12-,16+,19-,22+/m1/s1.
What are the key properties of 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol?
2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol has a molecular weight of 439.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[cyclopropyl-[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(triazol-1-yl)phenol is sourced from PubChem (CID 167368124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).