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

C25H26F2N6O2 — CID 167368590

IUPAC2-[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
SMILESCOc1cc(-c2cc(O)c(-c3cnc(N(C4CC4)[C@@H]4CC5CCC(N5)[C@@H]4F)cn3)cc2F)cnn1
InChIInChI=1S/C25H26F2N6O2/c1-35-24-6-13(10-30-32-24)16-9-22(34)17(8-18(16)26)20-11-29-23(12-28-20)33(15-3-4-15)21-7-14-2-5-19(31-14)25(21)27/h6,8-12,14-15,19,21,25,31,34H,2-5,7H2,1H3/t14?,19?,21-,25+/m1/s1
InChIKeyPPDLJBNSFHXFCI-WVCPVRADSA-N
MW480.52 g/mol
LogP3.65
Rot. Bonds6

About 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

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 (PubChem CID 167368590) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167368590
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name2-[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
SMILESCOc1cc(-c2cc(O)c(-c3cnc(N(C4CC4)[C@@H]4CC5CCC(N5)[C@@H]4F)cn3)cc2F)cnn1
InChIInChI=1S/C25H26F2N6O2/c1-35-24-6-13(10-30-32-24)16-9-22(34)17(8-18(16)26)20-11-29-23(12-28-20)33(15-3-4-15)21-7-14-2-5-19(31-14)25(21)27/h6,8-12,14-15,19,21,25,31,34H,2-5,7H2,1H3/t14?,19?,21-,25+/m1/s1
InChIKeyPPDLJBNSFHXFCI-WVCPVRADSA-N
XLogP3.65
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cc(O)c(-c3cnc(N(C4CC4)[C@@H]4CC5CCC(N5)[C@@H]4F)cn3)cc2F)cnn1.
What is the InChIKey of 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?
The InChIKey is PPDLJBNSFHXFCI-WVCPVRADSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-35-24-6-13(10-30-32-24)16-9-22(34)17(8-18(16)26)20-11-29-23(12-28-20)33(15-3-4-15)21-7-14-2-5-19(31-14)25(21)27/h6,8-12,14-15,19,21,25,31,34H,2-5,7H2,1H3/t14?,19?,21-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 480.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167368590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).