4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine

C23H28FN5O — CID 134600998

IUPAC4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine
SMILESC=C(CCN1CCOCC1)n1cc(-c2cnc3ccn(CCF)c3c2)nc1C1CC1
InChIInChI=1S/C23H28FN5O/c1-17(4-7-27-10-12-30-13-11-27)29-16-21(26-23(29)18-2-3-18)19-14-22-20(25-15-19)5-8-28(22)9-6-24/h5,8,14-16,18H,1-4,6-7,9-13H2
InChIKeyPEZAIZQBISAMQW-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.94
Rot. Bonds8

About 4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine

4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine (PubChem CID 134600998) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine.

Molecular Properties

Compound Name4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine
PubChem CID134600998
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine
SMILESC=C(CCN1CCOCC1)n1cc(-c2cnc3ccn(CCF)c3c2)nc1C1CC1
InChIInChI=1S/C23H28FN5O/c1-17(4-7-27-10-12-30-13-11-27)29-16-21(26-23(29)18-2-3-18)19-14-22-20(25-15-19)5-8-28(22)9-6-24/h5,8,14-16,18H,1-4,6-7,9-13H2
InChIKeyPEZAIZQBISAMQW-UHFFFAOYSA-N
XLogP3.94
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine?
The IUPAC name of 4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine (CID 134600998) is 4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine.
What is the SMILES notation for 4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine?
The canonical SMILES for 4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine is C=C(CCN1CCOCC1)n1cc(-c2cnc3ccn(CCF)c3c2)nc1C1CC1.
What is the InChIKey of 4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine?
The InChIKey is PEZAIZQBISAMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-17(4-7-27-10-12-30-13-11-27)29-16-21(26-23(29)18-2-3-18)19-14-22-20(25-15-19)5-8-28(22)9-6-24/h5,8,14-16,18H,1-4,6-7,9-13H2.
What are the key properties of 4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine?
4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine has a molecular weight of 409.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-cyclopropyl-4-[1-(2-fluoroethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-3-enyl]morpholine is sourced from PubChem (CID 134600998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).