1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea

C27H25FN6O4S — CID 58931469

IUPAC1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4nccs4)c(F)c3)ccnc2cc1OC[C@H](O)CN1CCCC1
InChIInChI=1S/C27H25FN6O4S/c1-29-23-13-19-22(14-25(23)37-16-17(35)15-34-9-2-3-10-34)30-7-6-24(19)38-18-4-5-21(20(28)12-18)32-26(36)33-27-31-8-11-39-27/h4-8,11-14,17,35H,2-3,9-10,15-16H2,(H2,31,32,33,36)/t17-/m1/s1
InChIKeyIGCNOKAMISJGSP-QGZVFWFLSA-N
MW548.60 g/mol
LogP5.65
Rot. Bonds9

About 1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea

1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 58931469) has the molecular formula C27H25FN6O4S and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID58931469
Molecular FormulaC27H25FN6O4S
Molecular Weight548.60 g/mol
Exact Mass548.16
IUPAC Name1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4nccs4)c(F)c3)ccnc2cc1OC[C@H](O)CN1CCCC1
InChIInChI=1S/C27H25FN6O4S/c1-29-23-13-19-22(14-25(23)37-16-17(35)15-34-9-2-3-10-34)30-7-6-24(19)38-18-4-5-21(20(28)12-18)32-26(36)33-27-31-8-11-39-27/h4-8,11-14,17,35H,2-3,9-10,15-16H2,(H2,31,32,33,36)/t17-/m1/s1
InChIKeyIGCNOKAMISJGSP-QGZVFWFLSA-N
XLogP5.65
TPSA113.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
CID 58930980
1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 58931034
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea
CID 59439303
1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931266
1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 58930816
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931239
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 67201972
1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
CID 67202785
1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 58931254
1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 67204229
1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 58930827
5-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxy-N-(1,3-thiazol-2-yl)indole-1-carboxamide
CID 58930928

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea (CID 58931469) is 1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4nccs4)c(F)c3)ccnc2cc1OC[C@H](O)CN1CCCC1.
What is the InChIKey of 1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is IGCNOKAMISJGSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25FN6O4S/c1-29-23-13-19-22(14-25(23)37-16-17(35)15-34-9-2-3-10-34)30-7-6-24(19)38-18-4-5-21(20(28)12-18)32-26(36)33-27-31-8-11-39-27/h4-8,11-14,17,35H,2-3,9-10,15-16H2,(H2,31,32,33,36)/t17-/m1/s1.
What are the key properties of 1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea?
1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 548.60 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 58931469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).