N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide

C22H27FN6O3 — CID 139508118

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2cnc3cccnn23)cc1NC1CCOCC1
InChIInChI=1S/C22H27FN6O3/c1-22(2,31)19(23)13-26-21(30)15-11-24-17(10-16(15)28-14-5-8-32-9-6-14)18-12-25-20-4-3-7-27-29(18)20/h3-4,7,10-12,14,19,31H,5-6,8-9,13H2,1-2H3,(H,24,28)(H,26,30)/t19-/m1/s1
InChIKeyNNDYJCFBLJRKET-LJQANCHMSA-N
MW442.50 g/mol
LogP2.22
Rot. Bonds7

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 139508118) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID139508118
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2cnc3cccnn23)cc1NC1CCOCC1
InChIInChI=1S/C22H27FN6O3/c1-22(2,31)19(23)13-26-21(30)15-11-24-17(10-16(15)28-14-5-8-32-9-6-14)18-12-25-20-4-3-7-27-29(18)20/h3-4,7,10-12,14,19,31H,5-6,8-9,13H2,1-2H3,(H,24,28)(H,26,30)/t19-/m1/s1
InChIKeyNNDYJCFBLJRKET-LJQANCHMSA-N
XLogP2.22
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 139508118) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2cnc3cccnn23)cc1NC1CCOCC1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is NNDYJCFBLJRKET-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-22(2,31)19(23)13-26-21(30)15-11-24-17(10-16(15)28-14-5-8-32-9-6-14)18-12-25-20-4-3-7-27-29(18)20/h3-4,7,10-12,14,19,31H,5-6,8-9,13H2,1-2H3,(H,24,28)(H,26,30)/t19-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-imidazo[1,2-b]pyridazin-3-yl-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 139508118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).