1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea

C23H24ClN5O4 — CID 178115470

IUPAC1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
SMILESCc1c(C(=O)N2CC[C@H](O)C2)cn2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c12
InChIInChI=1S/C23H24ClN5O4/c1-13-17(22(31)28-9-7-15(30)11-28)12-29-21(13)20(6-8-25-29)33-16-4-5-19(18(24)10-16)27-23(32)26-14-2-3-14/h4-6,8,10,12,14-15,30H,2-3,7,9,11H2,1H3,(H2,26,27,32)/t15-/m0/s1
InChIKeyFAWMXYMXEYRSOG-HNNXBMFYSA-N
MW469.93 g/mol
LogP3.58
Rot. Bonds5

About 1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea

1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea (PubChem CID 178115470) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
PubChem CID178115470
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
SMILESCc1c(C(=O)N2CC[C@H](O)C2)cn2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c12
InChIInChI=1S/C23H24ClN5O4/c1-13-17(22(31)28-9-7-15(30)11-28)12-29-21(13)20(6-8-25-29)33-16-4-5-19(18(24)10-16)27-23(32)26-14-2-3-14/h4-6,8,10,12,14-15,30H,2-3,7,9,11H2,1H3,(H2,26,27,32)/t15-/m0/s1
InChIKeyFAWMXYMXEYRSOG-HNNXBMFYSA-N
XLogP3.58
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-chloro-4-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115457
1-cyclopropyl-3-[2-methyl-4-[5-methyl-6-(2-methylazetidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
CID 178115269
[4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide
CID 178115296
1-[3-cyano-4-[5-methyl-6-(pyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115534
N,2-dimethyl-7-[5-methyl-6-(3-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyindolizine-3-carboxamide
CID 178115439
N,2-dimethyl-5-[5-methyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyindole-1-carboxamide
CID 178114737
[4-(1,2-dimethylindol-5-yl)oxy-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-methylpyrrolidin-1-yl)methanone;formamide
CID 178115170
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
3-cyclopropyl-1-methyl-1-[4-[5-methyl-6-(2-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
CID 178115776
1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156540249
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea?
The IUPAC name of 1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea (CID 178115470) is 1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea is Cc1c(C(=O)N2CC[C@H](O)C2)cn2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c12.
What is the InChIKey of 1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea?
The InChIKey is FAWMXYMXEYRSOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-13-17(22(31)28-9-7-15(30)11-28)12-29-21(13)20(6-8-25-29)33-16-4-5-19(18(24)10-16)27-23(32)26-14-2-3-14/h4-6,8,10,12,14-15,30H,2-3,7,9,11H2,1H3,(H2,26,27,32)/t15-/m0/s1.
What are the key properties of 1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea?
1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea has a molecular weight of 469.93 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea is sourced from PubChem (CID 178115470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).