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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Related Compounds

1-[3-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropylimidazol-1-yl]but-3-enyl]piperidin-4-ol
CID 135193416
4-[4-[2-propan-2-yl-4-[1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]imidazol-1-yl]but-1-en-2-yl]morpholine
CID 135193456
5-[2-cyclopropyl-1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134280998
4-[3-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]morpholine
CID 135192767
[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,5-naphthyridin-2-yl]urea
CID 90288240
3-cyclopropyl-1-(2-morpholin-4-ylethyl)indole-5-carboxylic acid
CID 90128383
N-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]-3-morpholin-4-ylpropanamide
CID 138591277
5-(6-chloro-1,5-naphthyridin-3-yl)-1-(3-morpholin-4-ylpropyl)pyridin-2-one
CID 90288804
4-[4-(3-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
CID 89442697
4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-indol-1-ylethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]morpholine;dihydrochloride
CID 138469768
8-(2-morpholin-4-ylethyl)-2-(oxolan-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865048
[1-(3-cyclopropylimidazo[1,5-a]pyridine-1-carbonyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 110613813

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).