(Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol

C21H22ClFN4O — CID 58442243

IUPAC(Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol
SMILESCC/N=C(/C=C(\N)CCc1ccc(F)cc1)C(O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H22ClFN4O/c1-2-25-19(10-16(24)8-5-13-3-6-15(23)7-4-13)20(28)18-12-27-21-17(18)9-14(22)11-26-21/h3-4,6-7,9-12,20,28H,2,5,8,24H2,1H3,(H,26,27)/b16-10-,25-19-
InChIKeyZPNNPFROGZQCSJ-CEGPLYBFSA-N
MW400.89 g/mol
LogP4.33
Rot. Bonds7

About (Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol

(Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol (PubChem CID 58442243) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is (Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol.

Molecular Properties

Compound Name(Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol
PubChem CID58442243
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC Name(Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol
SMILESCC/N=C(/C=C(\N)CCc1ccc(F)cc1)C(O)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H22ClFN4O/c1-2-25-19(10-16(24)8-5-13-3-6-15(23)7-4-13)20(28)18-12-27-21-17(18)9-14(22)11-26-21/h3-4,6-7,9-12,20,28H,2,5,8,24H2,1H3,(H,26,27)/b16-10-,25-19-
InChIKeyZPNNPFROGZQCSJ-CEGPLYBFSA-N
XLogP4.33
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol?
The IUPAC name of (Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol (CID 58442243) is (Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol.
What is the SMILES notation for (Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol?
The canonical SMILES for (Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol is CC/N=C(/C=C(\N)CCc1ccc(F)cc1)C(O)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of (Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol?
The InChIKey is ZPNNPFROGZQCSJ-CEGPLYBFSA-N. The full InChI is InChI=1S/C21H22ClFN4O/c1-2-25-19(10-16(24)8-5-13-3-6-15(23)7-4-13)20(28)18-12-27-21-17(18)9-14(22)11-26-21/h3-4,6-7,9-12,20,28H,2,5,8,24H2,1H3,(H,26,27)/b16-10-,25-19-.
What are the key properties of (Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol?
(Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol has a molecular weight of 400.89 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-ethylimino-6-(4-fluorophenyl)hex-3-en-1-ol is sourced from PubChem (CID 58442243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).