3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid

C25H24ClN7O5 — CID 58780361

About 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid

3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid (PubChem CID 58780361) has the molecular formula C25H24ClN7O5 and a molecular weight of 537.96 g/mol. Its IUPAC name is 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid
• PubChem CID: 58780361
• Molecular Formula: C25H24ClN7O5
• Molecular Weight: 537.96 g/mol
• Exact Mass: 537.15
• IUPAC Name: 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid
• SMILES: CC(=O)N1CCCN(c2cnc(C(=O)Nc3cc(C(=O)O)ccc3C(=O)Nc3ccc(Cl)cn3)cn2)CC1
• InChI: InChI=1S/C25H24ClN7O5/c1-15(34)32-7-2-8-33(10-9-32)22-14-27-20(13-29-22)24(36)30-19-11-16(25(37)38)3-5-18(19)23(35)31-21-6-4-17(26)12-28-21/h3-6,11-14H,2,7-10H2,1H3,(H,30,36)(H,37,38)(H,28,31,35)
• InChIKey: XHRDCNVTQUGFNP-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 157.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.96
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid?

The IUPAC name of 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid (CID 58780361) is 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid.

What is the SMILES notation for 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid?

The canonical SMILES for 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid is CC(=O)N1CCCN(c2cnc(C(=O)Nc3cc(C(=O)O)ccc3C(=O)Nc3ccc(Cl)cn3)cn2)CC1.

What is the InChIKey of 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid?

The InChIKey is XHRDCNVTQUGFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O5/c1-15(34)32-7-2-8-33(10-9-32)22-14-27-20(13-29-22)24(36)30-19-11-16(25(37)38)3-5-18(19)23(35)31-21-6-4-17(26)12-28-21/h3-6,11-14H,2,7-10H2,1H3,(H,30,36)(H,37,38)(H,28,31,35).

What are the key properties of 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid?

3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid has a molecular weight of 537.96 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid is sourced from PubChem (CID 58780361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).