[1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol

C21H23FN4O2S — CID 177174075

IUPAC[1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol
SMILESCOc1cc2nc(-c3cnc(N4CCC4)s3)cc(N3CCC(CO)C3)c2cc1F
InChIInChI=1S/C21H23FN4O2S/c1-28-19-9-16-14(7-15(19)22)18(26-6-3-13(11-26)12-27)8-17(24-16)20-10-23-21(29-20)25-4-2-5-25/h7-10,13,27H,2-6,11-12H2,1H3
InChIKeyJVYWLCLYQISJMQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.53
Rot. Bonds5

About [1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol

[1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 177174075) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is [1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID177174075
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name[1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol
SMILESCOc1cc2nc(-c3cnc(N4CCC4)s3)cc(N3CCC(CO)C3)c2cc1F
InChIInChI=1S/C21H23FN4O2S/c1-28-19-9-16-14(7-15(19)22)18(26-6-3-13(11-26)12-27)8-17(24-16)20-10-23-21(29-20)25-4-2-5-25/h7-10,13,27H,2-6,11-12H2,1H3
InChIKeyJVYWLCLYQISJMQ-UHFFFAOYSA-N
XLogP3.53
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-[6-(azetidin-1-yl)-3-pyridinyl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol
CID 177174104
2-(azetidin-1-yl)-5-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)-1,3-thiazole
CID 177172657
2-[4-[3-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-1,2-dihydropyridin-6-yl]piperazin-1-yl]ethanol
CID 177173267
[1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133348274
[1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol
CID 112624054
7-(cyclopropylmethoxy)-6-fluoro-2-methyl-4-pyrrolidin-1-ylquinoline
CID 22641395
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-3-yl]methanol
CID 107258846
[1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanol
CID 154580821
[1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol
CID 177173042
2-[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine;ethane;molecular hydrogen
CID 177173416
[1-(5-methyl-1,3-thiazol-2-yl)piperidin-3-yl]methanol
CID 175647955
N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine
CID 177173749

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol (CID 177174075) is [1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol is COc1cc2nc(-c3cnc(N4CCC4)s3)cc(N3CCC(CO)C3)c2cc1F.
What is the InChIKey of [1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is JVYWLCLYQISJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-28-19-9-16-14(7-15(19)22)18(26-6-3-13(11-26)12-27)8-17(24-16)20-10-23-21(29-20)25-4-2-5-25/h7-10,13,27H,2-6,11-12H2,1H3.
What are the key properties of [1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol?
[1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 414.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(azetidin-1-yl)-1,3-thiazol-5-yl]-6-fluoro-7-methoxyquinolin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 177174075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).