[[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium

C19H13BrClN6O2Y- — CID 145498240

About [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium

[[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium (PubChem CID 145498240) has the molecular formula C19H13BrClN6O2Y- and a molecular weight of 561.62 g/mol. Its IUPAC name is [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium.

Molecular Properties

• Compound Name: [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium
• PubChem CID: 145498240
• Molecular Formula: C19H13BrClN6O2Y-
• Molecular Weight: 561.62 g/mol
• Exact Mass: 559.90
• IUPAC Name: [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium
• SMILES: Cc1cc(C#N)cc(C(=O)N[NH-])c1NC(=O)c1cc(Br)cn1-c1ncccc1Cl.[Y]
• InChI: InChI=1S/C19H13BrClN6O2.Y/c1-10-5-11(8-22)6-13(18(28)26-23)16(10)25-19(29)15-7-12(20)9-27(15)17-14(21)3-2-4-24-17;/h2-7,9,23H,1H3,(H2,25,26,28,29);/q-1
• InChIKey: JZKPORZIOPZZJM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 123.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium?

The IUPAC name of [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium (CID 145498240) is [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium.

What is the SMILES notation for [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium?

The canonical SMILES for [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium is Cc1cc(C#N)cc(C(=O)N[NH-])c1NC(=O)c1cc(Br)cn1-c1ncccc1Cl.[Y].

What is the InChIKey of [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium?

The InChIKey is JZKPORZIOPZZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClN6O2.Y/c1-10-5-11(8-22)6-13(18(28)26-23)16(10)25-19(29)15-7-12(20)9-27(15)17-14(21)3-2-4-24-17;/h2-7,9,23H,1H3,(H2,25,26,28,29);/q-1;.

What are the key properties of [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium?

[[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium has a molecular weight of 561.62 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]azanide;yttrium is sourced from PubChem (CID 145498240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).