6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide

C25H28FN5O3 — CID 162372802

IUPAC6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1ccc2cc(-c3ccc(O[C@H]4C[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)cc2n1
InChIInChI=1S/C25H28FN5O3/c1-24-9-4-10-25(2,31-24)22(26)20(13-24)34-21-8-7-16(29-30-21)15-11-14-5-6-17(23(33)27-3)28-18(14)12-19(15)32/h5-8,11-12,20,22,31-32H,4,9-10,13H2,1-3H3,(H,27,33)/t20-,22-,24-,25+/m0/s1
InChIKeyQYEWIHKVAYGGCU-GIALRWNJSA-N
MW465.53 g/mol
LogP3.54
Rot. Bonds4

About 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide

6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide (PubChem CID 162372802) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide.

Molecular Properties

Compound Name6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
PubChem CID162372802
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
SMILESCNC(=O)c1ccc2cc(-c3ccc(O[C@H]4C[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)cc2n1
InChIInChI=1S/C25H28FN5O3/c1-24-9-4-10-25(2,31-24)22(26)20(13-24)34-21-8-7-16(29-30-21)15-11-14-5-6-17(23(33)27-3)28-18(14)12-19(15)32/h5-8,11-12,20,22,31-32H,4,9-10,13H2,1-3H3,(H,27,33)/t20-,22-,24-,25+/m0/s1
InChIKeyQYEWIHKVAYGGCU-GIALRWNJSA-N
XLogP3.54
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The IUPAC name of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide (CID 162372802) is 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide.
What is the SMILES notation for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The canonical SMILES for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide is CNC(=O)c1ccc2cc(-c3ccc(O[C@H]4C[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)cc2n1.
What is the InChIKey of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The InChIKey is QYEWIHKVAYGGCU-GIALRWNJSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-24-9-4-10-25(2,31-24)22(26)20(13-24)34-21-8-7-16(29-30-21)15-11-14-5-6-17(23(33)27-3)28-18(14)12-19(15)32/h5-8,11-12,20,22,31-32H,4,9-10,13H2,1-3H3,(H,27,33)/t20-,22-,24-,25+/m0/s1.
What are the key properties of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide is sourced from PubChem (CID 162372802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).