(2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide

C26H21Cl2N9O — CID 154972150

IUPAC(2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide
SMILESC=C(/C=C\C(N)=N\C)c1nc([C@@H]2CCc3cc(-c4cc(Cl)ccc4-n4cc(C#N)nn4)cc(=O)n32)[nH]c1Cl
InChIInChI=1S/C26H21Cl2N9O/c1-14(3-8-22(30)31-2)24-25(28)33-26(32-24)21-7-5-18-9-15(10-23(38)37(18)21)19-11-16(27)4-6-20(19)36-13-17(12-29)34-35-36/h3-4,6,8-11,13,21H,1,5,7H2,2H3,(H2,30,31)(H,32,33)/b8-3-/t21-/m0/s1
InChIKeyUFFMGDAFECETQW-JKXBSAPZSA-N
MW546.42 g/mol
LogP4.09
Rot. Bonds6

About (2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide

(2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide (PubChem CID 154972150) has the molecular formula C26H21Cl2N9O and a molecular weight of 546.42 g/mol. Its IUPAC name is (2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide.

Molecular Properties

Compound Name(2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide
PubChem CID154972150
Molecular FormulaC26H21Cl2N9O
Molecular Weight546.42 g/mol
Exact Mass545.12
IUPAC Name(2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide
SMILESC=C(/C=C\C(N)=N\C)c1nc([C@@H]2CCc3cc(-c4cc(Cl)ccc4-n4cc(C#N)nn4)cc(=O)n32)[nH]c1Cl
InChIInChI=1S/C26H21Cl2N9O/c1-14(3-8-22(30)31-2)24-25(28)33-26(32-24)21-7-5-18-9-15(10-23(38)37(18)21)19-11-16(27)4-6-20(19)36-13-17(12-29)34-35-36/h3-4,6,8-11,13,21H,1,5,7H2,2H3,(H2,30,31)(H,32,33)/b8-3-/t21-/m0/s1
InChIKeyUFFMGDAFECETQW-JKXBSAPZSA-N
XLogP4.09
TPSA143.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.42
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide?
The IUPAC name of (2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide (CID 154972150) is (2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide.
What is the SMILES notation for (2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide?
The canonical SMILES for (2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide is C=C(/C=C\C(N)=N\C)c1nc([C@@H]2CCc3cc(-c4cc(Cl)ccc4-n4cc(C#N)nn4)cc(=O)n32)[nH]c1Cl.
What is the InChIKey of (2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide?
The InChIKey is UFFMGDAFECETQW-JKXBSAPZSA-N. The full InChI is InChI=1S/C26H21Cl2N9O/c1-14(3-8-22(30)31-2)24-25(28)33-26(32-24)21-7-5-18-9-15(10-23(38)37(18)21)19-11-16(27)4-6-20(19)36-13-17(12-29)34-35-36/h3-4,6,8-11,13,21H,1,5,7H2,2H3,(H2,30,31)(H,32,33)/b8-3-/t21-/m0/s1.
What are the key properties of (2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide?
(2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide has a molecular weight of 546.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[5-chloro-2-[(3S)-7-[5-chloro-2-(4-cyanotriazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]-N'-methylpenta-2,4-dienimidamide is sourced from PubChem (CID 154972150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).