(E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C33H28Cl2FN7O3 — CID 58116669

IUPAC(E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(CCCO)Cc1ccc(-c2cc([C@H](Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C33H28Cl2FN7O3/c34-25-11-12-31(43-20-37-41-42-43)24(18-25)10-13-32(46)38-29(17-22-3-1-4-26(36)15-22)30-19-28(33(35)40-39-30)23-8-6-21(7-9-23)16-27(45)5-2-14-44/h1,3-4,6-13,15,18-20,29,44H,2,5,14,16-17H2,(H,38,46)/b13-10+/t29-/m0/s1
InChIKeyBTKKWRPLVODCAG-MYLCPLCOSA-N
MW660.54 g/mol
LogP5.56
Rot. Bonds13

About (E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 58116669) has the molecular formula C33H28Cl2FN7O3 and a molecular weight of 660.54 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID58116669
Molecular FormulaC33H28Cl2FN7O3
Molecular Weight660.54 g/mol
Exact Mass659.16
IUPAC Name(E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(CCCO)Cc1ccc(-c2cc([C@H](Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C33H28Cl2FN7O3/c34-25-11-12-31(43-20-37-41-42-43)24(18-25)10-13-32(46)38-29(17-22-3-1-4-26(36)15-22)30-19-28(33(35)40-39-30)23-8-6-21(7-9-23)16-27(45)5-2-14-44/h1,3-4,6-13,15,18-20,29,44H,2,5,14,16-17H2,(H,38,46)/b13-10+/t29-/m0/s1
InChIKeyBTKKWRPLVODCAG-MYLCPLCOSA-N
XLogP5.56
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 58116669) is (E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(CCCO)Cc1ccc(-c2cc([C@H](Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.
What is the InChIKey of (E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is BTKKWRPLVODCAG-MYLCPLCOSA-N. The full InChI is InChI=1S/C33H28Cl2FN7O3/c34-25-11-12-31(43-20-37-41-42-43)24(18-25)10-13-32(46)38-29(17-22-3-1-4-26(36)15-22)30-19-28(33(35)40-39-30)23-8-6-21(7-9-23)16-27(45)5-2-14-44/h1,3-4,6-13,15,18-20,29,44H,2,5,14,16-17H2,(H,38,46)/b13-10+/t29-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 660.54 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[6-chloro-5-[4-(5-hydroxy-2-oxopentyl)phenyl]pyridazin-3-yl]-2-(3-fluorophenyl)ethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 58116669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).