6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide

C25H27F2N5O3 — CID 167360594

IUPAC6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-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(OC4[C@@H](F)[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)cc2n1
InChIInChI=1S/C25H27F2N5O3/c1-24-9-4-10-25(2,32-24)22(27)20(21(24)26)35-19-8-7-15(30-31-19)14-11-13-5-6-16(23(34)28-3)29-17(13)12-18(14)33/h5-8,11-12,20-22,32-33H,4,9-10H2,1-3H3,(H,28,34)/t20?,21-,22+,24+,25-
InChIKeyXHNDMDCYGZRKHN-GGLYPEDDSA-N
MW483.52 g/mol
LogP3.49
Rot. Bonds4

About 6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide

6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide (PubChem CID 167360594) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-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-[[(1S,2S,4R,5R)-2,4-difluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide
PubChem CID167360594
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-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(OC4[C@@H](F)[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)cc2n1
InChIInChI=1S/C25H27F2N5O3/c1-24-9-4-10-25(2,32-24)22(27)20(21(24)26)35-19-8-7-15(30-31-19)14-11-13-5-6-16(23(34)28-3)29-17(13)12-18(14)33/h5-8,11-12,20-22,32-33H,4,9-10H2,1-3H3,(H,28,34)/t20?,21-,22+,24+,25-
InChIKeyXHNDMDCYGZRKHN-GGLYPEDDSA-N
XLogP3.49
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-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-[[(1S,2S,4R,5R)-2,4-difluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide (CID 167360594) is 6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-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-[[(1S,2S,4R,5R)-2,4-difluoro-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-[[(1S,2S,4R,5R)-2,4-difluoro-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(OC4[C@@H](F)[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)cc2n1.
What is the InChIKey of 6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
The InChIKey is XHNDMDCYGZRKHN-GGLYPEDDSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-24-9-4-10-25(2,32-24)22(27)20(21(24)26)35-19-8-7-15(30-31-19)14-11-13-5-6-16(23(34)28-3)29-17(13)12-18(14)33/h5-8,11-12,20-22,32-33H,4,9-10H2,1-3H3,(H,28,34)/t20?,21-,22+,24+,25-.
What are the key properties of 6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-N-methylquinoline-2-carboxamide?
6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-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 483.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1S,2S,4R,5R)-2,4-difluoro-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 167360594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).