2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one

C20H22FN5OS — CID 166586377

IUPAC2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one
SMILESCN(c1ccc(-c2cc3c(=O)n(C)ccc3s2)nn1)[C@H]1CC2CCC(N2)[C@H]1F
InChIInChI=1S/C20H22FN5OS/c1-25-8-7-16-12(20(25)27)10-17(28-16)13-5-6-18(24-23-13)26(2)15-9-11-3-4-14(22-11)19(15)21/h5-8,10-11,14-15,19,22H,3-4,9H2,1-2H3/t11?,14?,15-,19+/m0/s1
InChIKeyDXWXXQLJWXJFAN-DBKGYEBKSA-N
MW399.50 g/mol
LogP2.72
Rot. Bonds3

About 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one

2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one (PubChem CID 166586377) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one
PubChem CID166586377
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one
SMILESCN(c1ccc(-c2cc3c(=O)n(C)ccc3s2)nn1)[C@H]1CC2CCC(N2)[C@H]1F
InChIInChI=1S/C20H22FN5OS/c1-25-8-7-16-12(20(25)27)10-17(28-16)13-5-6-18(24-23-13)26(2)15-9-11-3-4-14(22-11)19(15)21/h5-8,10-11,14-15,19,22H,3-4,9H2,1-2H3/t11?,14?,15-,19+/m0/s1
InChIKeyDXWXXQLJWXJFAN-DBKGYEBKSA-N
XLogP2.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one with MolForge

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Related Compounds

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
7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
CID 166586688
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586467
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 166586308
7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one
CID 166586623
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-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-3-(trideuteriomethyl)quinazolin-4-one
CID 169299760
4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
CID 166586388
1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile
CID 166586526
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586446
5-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-1-methylindol-4-ol
CID 167368354
2-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586492

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one (CID 166586377) is 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one is CN(c1ccc(-c2cc3c(=O)n(C)ccc3s2)nn1)[C@H]1CC2CCC(N2)[C@H]1F.
What is the InChIKey of 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one?
The InChIKey is DXWXXQLJWXJFAN-DBKGYEBKSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-25-8-7-16-12(20(25)27)10-17(28-16)13-5-6-18(24-23-13)26(2)15-9-11-3-4-14(22-11)19(15)21/h5-8,10-11,14-15,19,22H,3-4,9H2,1-2H3/t11?,14?,15-,19+/m0/s1.
What are the key properties of 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one?
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one has a molecular weight of 399.50 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 166586377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).