2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol

C20H18F5N5O2 — CID 163234955

IUPAC2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3C4CNC[C@H]3COC4)cc21
InChIInChI=1S/C20H18F5N5O2/c1-29-14-3-15(30-9-4-26-5-10(30)8-32-7-9)27-6-12(14)18(28-29)11-2-13(20(23,24)25)17(22)19(31)16(11)21/h2-3,6,9-10,26,31H,4-5,7-8H2,1H3/t9-,10?/m0/s1
InChIKeyROWKDLQEHUOKAC-RGURZIINSA-N
MW455.39 g/mol
LogP2.81
Rot. Bonds2

About 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 163234955) has the molecular formula C20H18F5N5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID163234955
Molecular FormulaC20H18F5N5O2
Molecular Weight455.39 g/mol
Exact Mass455.14
IUPAC Name2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3C4CNC[C@H]3COC4)cc21
InChIInChI=1S/C20H18F5N5O2/c1-29-14-3-15(30-9-4-26-5-10(30)8-32-7-9)27-6-12(14)18(28-29)11-2-13(20(23,24)25)17(22)19(31)16(11)21/h2-3,6,9-10,26,31H,4-5,7-8H2,1H3/t9-,10?/m0/s1
InChIKeyROWKDLQEHUOKAC-RGURZIINSA-N
XLogP2.81
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

2-[3-(3-Hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726569
2-[3-(3-Hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726570
3-Methyl-5-[1-methyl-4-(6-morpholin-4-yl-2-pyridin-3-ylpyrimidin-4-yl)pyrazol-3-yl]phenol
CID 102140478
3-Methyl-5-[1-methyl-4-(6-morpholin-4-yl-2-pyridin-3-ylpyrimidin-4-yl)pyrazol-5-yl]phenol
CID 118706431
3-[4-Amino-1-[[2-(2-morpholin-4-ylethylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90296761
US11247990, Example 327
CID 138715181
3-Fluoro-5-[4-(methylamino)-1-[[2-[methyl(2-morpholin-4-ylethyl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 58515066
3-(5-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233833
(S)-2-Fluoro-5-(5-(3-methylmorpholino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163233856
2,6-Difluoro-3-(4-fluoro-3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233864
5-(5-(3,3-Dimethylmorpholino)-1H-pyrazolo[3,4-c]pyridine-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163233876
2,6-Difluoro-3-(3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)-1H-pyrazolo[3,4-c]64yridine-1-yl)-5-(trifluoromethyl)phenol
CID 163233978

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol (CID 163234955) is 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3C4CNC[C@H]3COC4)cc21.
What is the InChIKey of 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is ROWKDLQEHUOKAC-RGURZIINSA-N. The full InChI is InChI=1S/C20H18F5N5O2/c1-29-14-3-15(30-9-4-26-5-10(30)8-32-7-9)27-6-12(14)18(28-29)11-2-13(20(23,24)25)17(22)19(31)16(11)21/h2-3,6,9-10,26,31H,4-5,7-8H2,1H3/t9-,10?/m0/s1.
What are the key properties of 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 455.39 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[1-methyl-6-[(5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163234955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).