[3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea

C21H22FN5O4 — CID 178115425

IUPAC[3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
SMILESCc1c(C(=O)N2CC[C@](C)(O)C2)cn2nccc(Oc3ccc(NC(N)=O)cc3F)c12
InChIInChI=1S/C21H22FN5O4/c1-12-14(19(28)26-8-6-21(2,30)11-26)10-27-18(12)17(5-7-24-27)31-16-4-3-13(9-15(16)22)25-20(23)29/h3-5,7,9-10,30H,6,8,11H2,1-2H3,(H3,23,25,29)/t21-/m0/s1
InChIKeyNFPJBJSYGGQYOU-NRFANRHFSA-N
MW427.44 g/mol
LogP2.66
Rot. Bonds4

About [3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea

[3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea (PubChem CID 178115425) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is [3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name[3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
PubChem CID178115425
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name[3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea
SMILESCc1c(C(=O)N2CC[C@](C)(O)C2)cn2nccc(Oc3ccc(NC(N)=O)cc3F)c12
InChIInChI=1S/C21H22FN5O4/c1-12-14(19(28)26-8-6-21(2,30)11-26)10-27-18(12)17(5-7-24-27)31-16-4-3-13(9-15(16)22)25-20(23)29/h3-5,7,9-10,30H,6,8,11H2,1-2H3,(H3,23,25,29)/t21-/m0/s1
InChIKeyNFPJBJSYGGQYOU-NRFANRHFSA-N
XLogP2.66
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[5-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]pyrrolo[1,2-b]pyridazin-6-yl]methanone
CID 178114785
[3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea
CID 178115555
1-[3-cyano-4-[5-methyl-6-(pyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115534
3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide
CID 178115390
(4-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103354971
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355036
6-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-cyclopropyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 178115613
(4-fluoro-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820490
3-hydroxy-3-methyl-N-(3-methyl-4-pyridin-3-yloxyphenyl)pyrrolidine-1-carboxamide
CID 119043741
(3-bromo-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727013
(2-hydrazinyl-5-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358333
2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727182

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea?
The IUPAC name of [3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea (CID 178115425) is [3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea.
What is the SMILES notation for [3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea?
The canonical SMILES for [3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea is Cc1c(C(=O)N2CC[C@](C)(O)C2)cn2nccc(Oc3ccc(NC(N)=O)cc3F)c12.
What is the InChIKey of [3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea?
The InChIKey is NFPJBJSYGGQYOU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-12-14(19(28)26-8-6-21(2,30)11-26)10-27-18(12)17(5-7-24-27)31-16-4-3-13(9-15(16)22)25-20(23)29/h3-5,7,9-10,30H,6,8,11H2,1-2H3,(H3,23,25,29)/t21-/m0/s1.
What are the key properties of [3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea?
[3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea has a molecular weight of 427.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[6-[(3S)-3-hydroxy-3-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 178115425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).