N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C29H25F3N6O2 — CID 66695568

IUPACN-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc5ncccc5c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H25F3N6O2/c1-17-13-19(4-8-22(17)28(39)36-20-5-6-20)25-16-35-27-24(34-12-10-29(30,31)32)15-26(37-38(25)27)40-21-7-9-23-18(14-21)3-2-11-33-23/h2-4,7-9,11,13-16,20,34H,5-6,10,12H2,1H3,(H,36,39)
InChIKeyPDXGHVFKURJCBZ-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.30
Rot. Bonds8

About N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 66695568) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID66695568
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC NameN-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc5ncccc5c4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H25F3N6O2/c1-17-13-19(4-8-22(17)28(39)36-20-5-6-20)25-16-35-27-24(34-12-10-29(30,31)32)15-26(37-38(25)27)40-21-7-9-23-18(14-21)3-2-11-33-23/h2-4,7-9,11,13-16,20,34H,5-6,10,12H2,1H3,(H,36,39)
InChIKeyPDXGHVFKURJCBZ-UHFFFAOYSA-N
XLogP6.30
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 66695568) is N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc5ncccc5c4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is PDXGHVFKURJCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-17-13-19(4-8-22(17)28(39)36-20-5-6-20)25-16-35-27-24(34-12-10-29(30,31)32)15-26(37-38(25)27)40-21-7-9-23-18(14-21)3-2-11-33-23/h2-4,7-9,11,13-16,20,34H,5-6,10,12H2,1H3,(H,36,39).
What are the key properties of N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 546.55 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[6-quinolin-6-yloxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 66695568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).