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

C26H28F2N6O2 — CID 167319070

IUPAC2-[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
SMILESCOc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cnc1F
InChIInChI=1S/C26H28F2N6O2/c1-36-23-10-15(12-29-25(23)28)14-5-8-18(22(35)9-14)20-13-30-26(33-32-20)34(17-6-7-17)21-11-16-3-2-4-19(31-16)24(21)27/h5,8-10,12-13,16-17,19,21,24,31,35H,2-4,6-7,11H2,1H3/t16-,19-,21+,24-/m0/s1
InChIKeyOJBXTHMXRVLGHT-MGUJFXTKSA-N
MW494.55 g/mol
LogP4.04
Rot. Bonds6

About 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

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 (PubChem CID 167319070) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167319070
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name2-[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
SMILESCOc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cnc1F
InChIInChI=1S/C26H28F2N6O2/c1-36-23-10-15(12-29-25(23)28)14-5-8-18(22(35)9-14)20-13-30-26(33-32-20)34(17-6-7-17)21-11-16-3-2-4-19(31-16)24(21)27/h5,8-10,12-13,16-17,19,21,24,31,35H,2-4,6-7,11H2,1H3/t16-,19-,21+,24-/m0/s1
InChIKeyOJBXTHMXRVLGHT-MGUJFXTKSA-N
XLogP4.04
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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-(5-methoxy-6-methylpyridazin-3-yl)phenol
CID 167319122
2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 167319189
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-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
CID 167318945
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-[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
5-[4-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 167319094
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-(2,2-dideuterio-1,3-benzodioxol-5-yl)phenol
CID 167319318
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
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methoxypyrimidin-4-yl)phenol
CID 166580913
2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol
CID 166580930
2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 167319173
2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167319326

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)cnc1F.
What is the InChIKey of 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?
The InChIKey is OJBXTHMXRVLGHT-MGUJFXTKSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-36-23-10-15(12-29-25(23)28)14-5-8-18(22(35)9-14)20-13-30-26(33-32-20)34(17-6-7-17)21-11-16-3-2-4-19(31-16)24(21)27/h5,8-10,12-13,16-17,19,21,24,31,35H,2-4,6-7,11H2,1H3/t16-,19-,21+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167319070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).