6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide

C22H25FN6O3 — CID 157021467

IUPAC6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(O)c(-c3cnc(N(C)[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)nn3)cc2o1
InChIInChI=1S/C22H25FN6O3/c1-28(2)21(31)19-7-11-6-17(30)13(9-18(11)32-19)15-10-24-22(27-26-15)29(3)16-8-12-4-5-14(25-12)20(16)23/h6-7,9-10,12,14,16,20,25,30H,4-5,8H2,1-3H3/t12-,14+,16-,20+/m0/s1
InChIKeyZBIUZXUFPPXPAL-MXLMCZCFSA-N
MW440.48 g/mol
LogP2.36
Rot. Bonds4

About 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide

6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 157021467) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide
PubChem CID157021467
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(O)c(-c3cnc(N(C)[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)nn3)cc2o1
InChIInChI=1S/C22H25FN6O3/c1-28(2)21(31)19-7-11-6-17(30)13(9-18(11)32-19)15-10-24-22(27-26-15)29(3)16-8-12-4-5-14(25-12)20(16)23/h6-7,9-10,12,14,16,20,25,30H,4-5,8H2,1-3H3/t12-,14+,16-,20+/m0/s1
InChIKeyZBIUZXUFPPXPAL-MXLMCZCFSA-N
XLogP2.36
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777782
2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide
CID 167368628
azetidin-1-yl-[6-[5-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-hydroxy-1-benzofuran-2-yl]methanone
CID 167368655
tert-butyl (1S,2R,3R,5R)-3-[[6-[2-(dimethylcarbamoyl)-5-(methoxymethoxy)-1-benzofuran-6-yl]-1,2,4-triazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 157021449
6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol
CID 166586609
7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
CID 166586738
6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one
CID 167368485
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,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-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 167368631
6-[2-fluoro-4-[5-[[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368302
6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylchromen-4-one
CID 169299817

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide (CID 157021467) is 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide is CN(C)C(=O)c1cc2cc(O)c(-c3cnc(N(C)[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)nn3)cc2o1.
What is the InChIKey of 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is ZBIUZXUFPPXPAL-MXLMCZCFSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-28(2)21(31)19-7-11-6-17(30)13(9-18(11)32-19)15-10-24-22(27-26-15)29(3)16-8-12-4-5-14(25-12)20(16)23/h6-7,9-10,12,14,16,20,25,30H,4-5,8H2,1-3H3/t12-,14+,16-,20+/m0/s1.
What are the key properties of 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide?
6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-hydroxy-N,N-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 157021467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).