N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C30H32FN5O4 — CID 56929468

IUPACN-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1
InChIInChI=1S/C30H32FN5O4/c1-18-13-20(3-7-23(18)30(37)34-21-4-5-21)26-17-33-29-25(32-16-19-9-11-39-12-10-19)15-28(35-36(26)29)40-27-8-6-22(38-2)14-24(27)31/h3,6-8,13-15,17,19,21,32H,4-5,9-12,16H2,1-2H3,(H,34,37)
InChIKeyNVPCBOQJOOAJTG-UHFFFAOYSA-N
MW545.62 g/mol
LogP5.38
Rot. Bonds9

About N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56929468) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID56929468
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC NameN-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1
InChIInChI=1S/C30H32FN5O4/c1-18-13-20(3-7-23(18)30(37)34-21-4-5-21)26-17-33-29-25(32-16-19-9-11-39-12-10-19)15-28(35-36(26)29)40-27-8-6-22(38-2)14-24(27)31/h3,6-8,13-15,17,19,21,32H,4-5,9-12,16H2,1-2H3,(H,34,37)
InChIKeyNVPCBOQJOOAJTG-UHFFFAOYSA-N
XLogP5.38
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56929468) is N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is COc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1.
What is the InChIKey of N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is NVPCBOQJOOAJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-18-13-20(3-7-23(18)30(37)34-21-4-5-21)26-17-33-29-25(32-16-19-9-11-39-12-10-19)15-28(35-36(26)29)40-27-8-6-22(38-2)14-24(27)31/h3,6-8,13-15,17,19,21,32H,4-5,9-12,16H2,1-2H3,(H,34,37).
What are the key properties of N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 545.62 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56929468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).