2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid

C33H36ClF3N10O5 — CID 169156995

About 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid

2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid (PubChem CID 169156995) has the molecular formula C33H36ClF3N10O5 and a molecular weight of 745.16 g/mol. Its IUPAC name is 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid
• PubChem CID: 169156995
• Molecular Formula: C33H36ClF3N10O5
• Molecular Weight: 745.16 g/mol
• Exact Mass: 744.25
• IUPAC Name: 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid
• SMILES: Cn1c(-c2cn(-c3ccc(N)cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CCCCCNCC(=O)O)CC2)c(Cl)c1
• InChI: InChI=1S/C33H36ClF3N10O5/c1-44-25(23-19-47(43-29(23)33(35,36)37)26-9-6-20(38)16-40-26)17-41-30(44)31(51)42-21-7-8-22(24(34)15-21)32(52)46-13-11-45(12-14-46)27(48)5-3-2-4-10-39-18-28(49)50/h6-9,15-17,19,39H,2-5,10-14,18,38H2,1H3,(H,42,51)(H,49,50)
• InChIKey: QRFYGFNSWRUPNY-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 193.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.16
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid?

The IUPAC name of 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid (CID 169156995) is 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid is Cn1c(-c2cn(-c3ccc(N)cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)CCCCCNCC(=O)O)CC2)c(Cl)c1.

What is the InChIKey of 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid?

The InChIKey is QRFYGFNSWRUPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N10O5/c1-44-25(23-19-47(43-29(23)33(35,36)37)26-9-6-20(38)16-40-26)17-41-30(44)31(51)42-21-7-8-22(24(34)15-21)32(52)46-13-11-45(12-14-46)27(48)5-3-2-4-10-39-18-28(49)50/h6-9,15-17,19,39H,2-5,10-14,18,38H2,1H3,(H,42,51)(H,49,50).

What are the key properties of 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid?

2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid has a molecular weight of 745.16 g/mol, XLogP of 3.69, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid is sourced from PubChem (CID 169156995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).