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

C30H31F2N5O4 — CID 90381523

IUPACN-cyclopropyl-4-[6-(2,3-difluoro-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)c1F
InChIInChI=1S/C30H31F2N5O4/c1-17-13-19(3-6-21(17)30(38)35-20-4-5-20)23-16-34-29-22(33-15-18-9-11-40-12-10-18)14-26(36-37(23)29)41-25-8-7-24(39-2)27(31)28(25)32/h3,6-8,13-14,16,18,20,33H,4-5,9-12,15H2,1-2H3,(H,35,38)
InChIKeyFVXGWXOZDRKFAS-UHFFFAOYSA-N
MW563.61 g/mol
LogP5.51
Rot. Bonds9

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

N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 90381523) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID90381523
Molecular FormulaC30H31F2N5O4
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC NameN-cyclopropyl-4-[6-(2,3-difluoro-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)c1F
InChIInChI=1S/C30H31F2N5O4/c1-17-13-19(3-6-21(17)30(38)35-20-4-5-20)23-16-34-29-22(33-15-18-9-11-40-12-10-18)14-26(36-37(23)29)41-25-8-7-24(39-2)27(31)28(25)32/h3,6-8,13-14,16,18,20,33H,4-5,9-12,15H2,1-2H3,(H,35,38)
InChIKeyFVXGWXOZDRKFAS-UHFFFAOYSA-N
XLogP5.51
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 55.51
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-(2,3-difluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 90381523) is N-cyclopropyl-4-[6-(2,3-difluoro-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-(2,3-difluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2,3-difluoro-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)c1F.
What is the InChIKey of N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is FVXGWXOZDRKFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O4/c1-17-13-19(3-6-21(17)30(38)35-20-4-5-20)23-16-34-29-22(33-15-18-9-11-40-12-10-18)14-26(36-37(23)29)41-25-8-7-24(39-2)27(31)28(25)32/h3,6-8,13-14,16,18,20,33H,4-5,9-12,15H2,1-2H3,(H,35,38).
What are the key properties of N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 563.61 g/mol, XLogP of 5.51, 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-(2,3-difluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 90381523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).