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

C25H27FN6O2 — CID 167367893

IUPAC2-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4CC5CCC(N5)[C@H]4F)cn3)c(O)c2)cnn1
InChIInChI=1S/C25H27FN6O2/c1-34-24-9-15(11-29-31-24)14-2-6-18(22(33)8-14)20-12-28-23(13-27-20)32(17-4-5-17)21-10-16-3-7-19(30-16)25(21)26/h2,6,8-9,11-13,16-17,19,21,25,30,33H,3-5,7,10H2,1H3/t16?,19?,21-,25+/m0/s1
InChIKeyXFNRCGOXVKZVSI-USHZDXIASA-N
MW462.53 g/mol
LogP3.51
Rot. Bonds6

About 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

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 (PubChem CID 167367893) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
PubChem CID167367893
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name2-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4CC5CCC(N5)[C@H]4F)cn3)c(O)c2)cnn1
InChIInChI=1S/C25H27FN6O2/c1-34-24-9-15(11-29-31-24)14-2-6-18(22(33)8-14)20-12-28-23(13-27-20)32(17-4-5-17)21-10-16-3-7-19(30-16)25(21)26/h2,6,8-9,11-13,16-17,19,21,25,30,33H,3-5,7,10H2,1H3/t16?,19?,21-,25+/m0/s1
InChIKeyXFNRCGOXVKZVSI-USHZDXIASA-N
XLogP3.51
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167368088
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-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 167368465
2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol
CID 167319028
2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol
CID 166581048
2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 167319070
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 167368631
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-[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
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167368219
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167368094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4CC5CCC(N5)[C@H]4F)cn3)c(O)c2)cnn1.
What is the InChIKey of 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?
The InChIKey is XFNRCGOXVKZVSI-USHZDXIASA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-34-24-9-15(11-29-31-24)14-2-6-18(22(33)8-14)20-12-28-23(13-27-20)32(17-4-5-17)21-10-16-3-7-19(30-16)25(21)26/h2,6,8-9,11-13,16-17,19,21,25,30,33H,3-5,7,10H2,1H3/t16?,19?,21-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167367893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).