4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine

C19H17FN4O — CID 140761605

IUPAC4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
SMILES[C-]#[N+]c1cnc2[nH]cc(-c3cc(C)cc(F)c3)c2c1N1CCOCC1
InChIInChI=1S/C19H17FN4O/c1-12-7-13(9-14(20)8-12)15-10-22-19-17(15)18(16(21-2)11-23-19)24-3-5-25-6-4-24/h7-11H,3-6H2,1H3,(H,22,23)
InChIKeyXUDDBMVRGPAWBK-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.06
Rot. Bonds2

About 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine

4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine (PubChem CID 140761605) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine.

Molecular Properties

Compound Name4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
PubChem CID140761605
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
SMILES[C-]#[N+]c1cnc2[nH]cc(-c3cc(C)cc(F)c3)c2c1N1CCOCC1
InChIInChI=1S/C19H17FN4O/c1-12-7-13(9-14(20)8-12)15-10-22-19-17(15)18(16(21-2)11-23-19)24-3-5-25-6-4-24/h7-11H,3-6H2,1H3,(H,22,23)
InChIKeyXUDDBMVRGPAWBK-UHFFFAOYSA-N
XLogP4.06
TPSA45.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine with MolForge

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Related Compounds

4-[5-isocyano-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
CID 140761607
4-[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
CID 118190035
4-[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 72706837
3-(3,5-difluorophenyl)-5-methyl-4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine
CID 146333363
[4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 175297834
methyl 4-(4-fluorophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
CID 11822850
12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene
CID 175526644
3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzamide
CID 118438472
N-methyl-5-(3-methyl-5-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 170120856
4-(5,7-dimethylimidazo[1,2-a]pyridin-3-yl)morpholine
CID 3531216
1-methyl-4-(4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2-carboxamide
CID 118190053
4-[4-fluoro-2-methoxy-3-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]morpholine
CID 90226220

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine?
The IUPAC name of 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine (CID 140761605) is 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine.
What is the SMILES notation for 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine?
The canonical SMILES for 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine is [C-]#[N+]c1cnc2[nH]cc(-c3cc(C)cc(F)c3)c2c1N1CCOCC1.
What is the InChIKey of 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine?
The InChIKey is XUDDBMVRGPAWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-12-7-13(9-14(20)8-12)15-10-22-19-17(15)18(16(21-2)11-23-19)24-3-5-25-6-4-24/h7-11H,3-6H2,1H3,(H,22,23).
What are the key properties of 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine?
4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine has a molecular weight of 336.37 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-5-methylphenyl)-5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine is sourced from PubChem (CID 140761605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).