4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine

C27H28FN5OS — CID 155816553

IUPAC4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine
SMILESCn1cc(-c2csc(-c3cn(CCCCN4CCOCC4)c4ccc(F)cc34)n2)c2cccnc21
InChIInChI=1S/C27H28FN5OS/c1-31-16-22(20-5-4-8-29-26(20)31)24-18-35-27(30-24)23-17-33(25-7-6-19(28)15-21(23)25)10-3-2-9-32-11-13-34-14-12-32/h4-8,15-18H,2-3,9-14H2,1H3
InChIKeyKCZFSSGOIFRSCJ-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.57
Rot. Bonds7

About 4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine

4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine (PubChem CID 155816553) has the molecular formula C27H28FN5OS and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine
PubChem CID155816553
Molecular FormulaC27H28FN5OS
Molecular Weight489.62 g/mol
Exact Mass489.20
IUPAC Name4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine
SMILESCn1cc(-c2csc(-c3cn(CCCCN4CCOCC4)c4ccc(F)cc34)n2)c2cccnc21
InChIInChI=1S/C27H28FN5OS/c1-31-16-22(20-5-4-8-29-26(20)31)24-18-35-27(30-24)23-17-33(25-7-6-19(28)15-21(23)25)10-3-2-9-32-11-13-34-14-12-32/h4-8,15-18H,2-3,9-14H2,1H3
InChIKeyKCZFSSGOIFRSCJ-UHFFFAOYSA-N
XLogP5.57
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-((2-(1H-indol-1-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N,N-dimethylpiperidin-4-amine
CID 49820977
US9670204, 180 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)ethanol
CID 78427261
US9670204, 41 N-(6-(4-((1,2,4-oxadiazol-3-yl)methyl)piperazin-1-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78428035
US9670204, 36 ethyl2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)acetate
CID 90420332
US9670204, 109 ethyl2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)acetate
CID 90420388
US9670204, 32 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)-1-morpholinoethanone
CID 90421066
US9670204, 115 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-1-(pyrrolidin-1-yl)ethanone
CID 90421207
N-(2-ethyl-6-morpholin-4-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
CID 117628557
2-((3-(2-(pyridin-4-yl)-1H-benzo[d]imidazol-1-yl)propyl)(4-p-tolylthiazol-2-yl)amino)ethyl acetate
CID 24819708
3-[2-(1-methyl-1H-indol-3-yl)-1,3-thiazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 60147980
3-[2-(5-fluoro-1-methyl-1H-indol-3-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 60147995
3-[2-(5-fluoro-1-methyl-1H-indol-3-yl)-1,3-thiazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 60147996

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine?
The IUPAC name of 4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine (CID 155816553) is 4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine.
What is the SMILES notation for 4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine?
The canonical SMILES for 4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine is Cn1cc(-c2csc(-c3cn(CCCCN4CCOCC4)c4ccc(F)cc34)n2)c2cccnc21.
What is the InChIKey of 4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine?
The InChIKey is KCZFSSGOIFRSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5OS/c1-31-16-22(20-5-4-8-29-26(20)31)24-18-35-27(30-24)23-17-33(25-7-6-19(28)15-21(23)25)10-3-2-9-32-11-13-34-14-12-32/h4-8,15-18H,2-3,9-14H2,1H3.
What are the key properties of 4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine?
4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine has a molecular weight of 489.62 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-fluoro-3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine is sourced from PubChem (CID 155816553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).