3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid

C32H33N5O7 — CID 22179486

IUPAC3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC(C)(C)C(=O)NCC(=O)OC(C)(C)C)cc3)c12
InChIInChI=1S/C32H33N5O7/c1-19-23(29(39)40)18-37-28(19)27(20(15-33)16-35-37)36-21-11-13-22(14-12-21)42-24-9-7-8-10-25(24)43-32(5,6)30(41)34-17-26(38)44-31(2,3)4/h7-14,16,18,36H,17H2,1-6H3,(H,34,41)(H,39,40)
InChIKeyNPKKSSWEXCLZPQ-UHFFFAOYSA-N
MW599.64 g/mol
LogP5.36
Rot. Bonds10

About 3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid

3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 22179486) has the molecular formula C32H33N5O7 and a molecular weight of 599.64 g/mol. Its IUPAC name is 3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID22179486
Molecular FormulaC32H33N5O7
Molecular Weight599.64 g/mol
Exact Mass599.24
IUPAC Name3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC(C)(C)C(=O)NCC(=O)OC(C)(C)C)cc3)c12
InChIInChI=1S/C32H33N5O7/c1-19-23(29(39)40)18-37-28(19)27(20(15-33)16-35-37)36-21-11-13-22(14-12-21)42-24-9-7-8-10-25(24)43-32(5,6)30(41)34-17-26(38)44-31(2,3)4/h7-14,16,18,36H,17H2,1-6H3,(H,34,41)(H,39,40)
InChIKeyNPKKSSWEXCLZPQ-UHFFFAOYSA-N
XLogP5.36
TPSA164.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 22179486) is 3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid is Cc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC(C)(C)C(=O)NCC(=O)OC(C)(C)C)cc3)c12.
What is the InChIKey of 3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is NPKKSSWEXCLZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O7/c1-19-23(29(39)40)18-37-28(19)27(20(15-33)16-35-37)36-21-11-13-22(14-12-21)42-24-9-7-8-10-25(24)43-32(5,6)30(41)34-17-26(38)44-31(2,3)4/h7-14,16,18,36H,17H2,1-6H3,(H,34,41)(H,39,40).
What are the key properties of 3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid?
3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 599.64 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 22179486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).