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

C25H26F2N6OS — CID 167318998

IUPAC2-[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
SMILESCSc1ncc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@@H]5CC[C@H](N5)[C@H]4F)nn3)c(O)c2)cc1F
InChIInChI=1S/C25H26F2N6OS/c1-35-24-18(26)8-14(11-28-24)13-2-6-17(22(34)9-13)20-12-29-25(32-31-20)33(16-4-5-16)21-10-15-3-7-19(30-15)23(21)27/h2,6,8-9,11-12,15-16,19,21,23,30,34H,3-5,7,10H2,1H3/t15-,19-,21-,23+/m0/s1
InChIKeyHRGQXIBGCQCPIP-VAMCWYGZSA-N
MW496.59 g/mol
LogP4.37
Rot. Bonds6

About 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

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 (PubChem CID 167318998) has the molecular formula C25H26F2N6OS and a molecular weight of 496.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167318998
Molecular FormulaC25H26F2N6OS
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name2-[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
SMILESCSc1ncc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@@H]5CC[C@H](N5)[C@H]4F)nn3)c(O)c2)cc1F
InChIInChI=1S/C25H26F2N6OS/c1-35-24-18(26)8-14(11-28-24)13-2-6-17(22(34)9-13)20-12-29-25(32-31-20)33(16-4-5-16)21-10-15-3-7-19(30-15)23(21)27/h2,6,8-9,11-12,15-16,19,21,23,30,34H,3-5,7,10H2,1H3/t15-,19-,21-,23+/m0/s1
InChIKeyHRGQXIBGCQCPIP-VAMCWYGZSA-N
XLogP4.37
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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,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-[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-[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
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-[[(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-[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-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methylsulfanyl-4-pyridinyl)phenol
CID 166581169
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ncc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@@H]5CC[C@H](N5)[C@H]4F)nn3)c(O)c2)cc1F.
What is the InChIKey of 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?
The InChIKey is HRGQXIBGCQCPIP-VAMCWYGZSA-N. The full InChI is InChI=1S/C25H26F2N6OS/c1-35-24-18(26)8-14(11-28-24)13-2-6-17(22(34)9-13)20-12-29-25(32-31-20)33(16-4-5-16)21-10-15-3-7-19(30-15)23(21)27/h2,6,8-9,11-12,15-16,19,21,23,30,34H,3-5,7,10H2,1H3/t15-,19-,21-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.59 g/mol, XLogP of 4.37, 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,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 is sourced from PubChem (CID 167318998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).