2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid

C21H17BrCl2N6O5 — CID 146015219

About 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid (PubChem CID 146015219) has the molecular formula C21H17BrCl2N6O5 and a molecular weight of 584.21 g/mol. Its IUPAC name is 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid
• PubChem CID: 146015219
• Molecular Formula: C21H17BrCl2N6O5
• Molecular Weight: 584.21 g/mol
• Exact Mass: 581.98
• IUPAC Name: 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid
• SMILES: Cc1cc(Cl)cc(C(=O)NCC(=O)NCC(=O)O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C21H17BrCl2N6O5/c1-10-5-11(23)6-12(20(34)27-8-16(31)26-9-17(32)33)18(10)28-21(35)14-7-15(22)29-30(14)19-13(24)3-2-4-25-19/h2-7H,8-9H2,1H3,(H,26,31)(H,27,34)(H,28,35)(H,32,33)
• InChIKey: QALGKVWVNOUPDQ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.21
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid (CID 146015219) is 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid is Cc1cc(Cl)cc(C(=O)NCC(=O)NCC(=O)O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid?

The InChIKey is QALGKVWVNOUPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2N6O5/c1-10-5-11(23)6-12(20(34)27-8-16(31)26-9-17(32)33)18(10)28-21(35)14-7-15(22)29-30(14)19-13(24)3-2-4-25-19/h2-7H,8-9H2,1H3,(H,26,31)(H,27,34)(H,28,35)(H,32,33).

What are the key properties of 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid has a molecular weight of 584.21 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 146015219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).