N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C28H30FN5O3 — CID 56929102

IUPACN-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC(C)(C)O)cc(-c4ccc(F)cc4CO)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H30FN5O3/c1-16-10-17(4-8-21(16)27(36)32-20-6-7-20)25-13-30-26-24(31-15-28(2,3)37)12-23(33-34(25)26)22-9-5-19(29)11-18(22)14-35/h4-5,8-13,20,31,35,37H,6-7,14-15H2,1-3H3,(H,32,36)
InChIKeyOTSWUFHREJJWMK-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.08
Rot. Bonds8

About N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56929102) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID56929102
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC NameN-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC(C)(C)O)cc(-c4ccc(F)cc4CO)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H30FN5O3/c1-16-10-17(4-8-21(16)27(36)32-20-6-7-20)25-13-30-26-24(31-15-28(2,3)37)12-23(33-34(25)26)22-9-5-19(29)11-18(22)14-35/h4-5,8-13,20,31,35,37H,6-7,14-15H2,1-3H3,(H,32,36)
InChIKeyOTSWUFHREJJWMK-UHFFFAOYSA-N
XLogP4.08
TPSA111.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56929102) is N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(-c4ccc(F)cc4CO)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is OTSWUFHREJJWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-16-10-17(4-8-21(16)27(36)32-20-6-7-20)25-13-30-26-24(31-15-28(2,3)37)12-23(33-34(25)26)22-9-5-19(29)11-18(22)14-35/h4-5,8-13,20,31,35,37H,6-7,14-15H2,1-3H3,(H,32,36).
What are the key properties of N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 503.58 g/mol, XLogP of 4.08, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56929102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).