[4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide

C24H28ClN5O4 — CID 178115296

IUPAC[4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide
SMILESCc1c(C(=O)N2CCC(O)C2C)cn2nccc(Oc3ccc(NC4CC4)c(Cl)c3)c12.NC=O
InChIInChI=1S/C23H25ClN4O3.CH3NO/c1-13-17(23(30)27-10-8-20(29)14(27)2)12-28-22(13)21(7-9-25-28)31-16-5-6-19(18(24)11-16)26-15-3-4-15;2-1-3/h5-7,9,11-12,14-15,20,26,29H,3-4,8,10H2,1-2H3;1H,(H2,2,3)
InChIKeyMTPAABVJRORVLP-UHFFFAOYSA-N
MW485.97 g/mol
LogP3.36
Rot. Bonds5

About [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide

[4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide (PubChem CID 178115296) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide.

Molecular Properties

Compound Name[4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide
PubChem CID178115296
Molecular FormulaC24H28ClN5O4
Molecular Weight485.97 g/mol
Exact Mass485.18
IUPAC Name[4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide
SMILESCc1c(C(=O)N2CCC(O)C2C)cn2nccc(Oc3ccc(NC4CC4)c(Cl)c3)c12.NC=O
InChIInChI=1S/C23H25ClN4O3.CH3NO/c1-13-17(23(30)27-10-8-20(29)14(27)2)12-28-22(13)21(7-9-25-28)31-16-5-6-19(18(24)11-16)26-15-3-4-15;2-1-3/h5-7,9,11-12,14-15,20,26,29H,3-4,8,10H2,1-2H3;1H,(H2,2,3)
InChIKeyMTPAABVJRORVLP-UHFFFAOYSA-N
XLogP3.36
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide with MolForge

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Related Compounds

1-cyclopropyl-3-[2-methyl-4-[5-methyl-6-(2-methylazetidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
CID 178115269
N-cyclobutyl-6-[6-[(2R,3R)-3-hydroxy-2-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxynaphthalene-1-carboxamide
CID 178115558
1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115470
1-[2-chloro-4-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115457
ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine
CID 178114948
[4-(1,2-dimethylindol-5-yl)oxy-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-methylpyrrolidin-1-yl)methanone;formamide
CID 178115170
N-cyclopropyl-5-fluoro-6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 178115705
6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,1-dimethylindazole-3-carboxamide
CID 178115347
[(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
CID 178114753
N,2-dimethyl-5-[5-methyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyindole-1-carboxamide
CID 178114737
N,2-dimethyl-7-[5-methyl-6-(3-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyindolizine-3-carboxamide
CID 178115439
7-[6-[(2R,3R)-3-hydroxy-2,3-dimethylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethylindolizine-3-carboxamide
CID 178115778

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide?
The IUPAC name of [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide (CID 178115296) is [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide.
What is the SMILES notation for [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide?
The canonical SMILES for [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide is Cc1c(C(=O)N2CCC(O)C2C)cn2nccc(Oc3ccc(NC4CC4)c(Cl)c3)c12.NC=O.
What is the InChIKey of [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide?
The InChIKey is MTPAABVJRORVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3.CH3NO/c1-13-17(23(30)27-10-8-20(29)14(27)2)12-28-22(13)21(7-9-25-28)31-16-5-6-19(18(24)11-16)26-15-3-4-15;2-1-3/h5-7,9,11-12,14-15,20,26,29H,3-4,8,10H2,1-2H3;1H,(H2,2,3).
What are the key properties of [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide?
[4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide has a molecular weight of 485.97 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide is sourced from PubChem (CID 178115296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).