N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide

C32H29N7O4 — CID 22179659

IUPACN-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide
SMILESCCNC(=O)Nc1cccc(C(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5OC)cc4)c3c2C)c1
InChIInChI=1S/C32H29N7O4/c1-4-34-32(41)37-24-9-7-8-21(16-24)31(40)38-26-19-39-30(20(26)2)29(22(17-33)18-35-39)36-23-12-14-25(15-13-23)43-28-11-6-5-10-27(28)42-3/h5-16,18-19,36H,4H2,1-3H3,(H,38,40)(H2,34,37,41)
InChIKeyQMCJOSIUQQNIGV-UHFFFAOYSA-N
MW575.63 g/mol
LogP6.45
Rot. Bonds9

About N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide

N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide (PubChem CID 22179659) has the molecular formula C32H29N7O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide
PubChem CID22179659
Molecular FormulaC32H29N7O4
Molecular Weight575.63 g/mol
Exact Mass575.23
IUPAC NameN-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide
SMILESCCNC(=O)Nc1cccc(C(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5OC)cc4)c3c2C)c1
InChIInChI=1S/C32H29N7O4/c1-4-34-32(41)37-24-9-7-8-21(16-24)31(40)38-26-19-39-30(20(26)2)29(22(17-33)18-35-39)36-23-12-14-25(15-13-23)43-28-11-6-5-10-27(28)42-3/h5-16,18-19,36H,4H2,1-3H3,(H,38,40)(H2,34,37,41)
InChIKeyQMCJOSIUQQNIGV-UHFFFAOYSA-N
XLogP6.45
TPSA141.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide
CID 22179594
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea
CID 20791438
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid
CID 22179522
2-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]-N-methylacetamide
CID 20791482
1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
CID 143026262
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[4-(dimethylamino)butyl]urea
CID 20791458
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylurea
CID 22179674
2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
CID 20791656
5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid
CID 22179436
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea
CID 20791441

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide?
The IUPAC name of N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide (CID 22179659) is N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide.
What is the SMILES notation for N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide?
The canonical SMILES for N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide is CCNC(=O)Nc1cccc(C(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5OC)cc4)c3c2C)c1.
What is the InChIKey of N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide?
The InChIKey is QMCJOSIUQQNIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O4/c1-4-34-32(41)37-24-9-7-8-21(16-24)31(40)38-26-19-39-30(20(26)2)29(22(17-33)18-35-39)36-23-12-14-25(15-13-23)43-28-11-6-5-10-27(28)42-3/h5-16,18-19,36H,4H2,1-3H3,(H,38,40)(H2,34,37,41).
What are the key properties of N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide?
N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide has a molecular weight of 575.63 g/mol, XLogP of 6.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(ethylcarbamoylamino)benzamide is sourced from PubChem (CID 22179659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).