benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate

C30H20Cl3F7N4O3 — CID 175572612

About benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate

benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate (PubChem CID 175572612) has the molecular formula C30H20Cl3F7N4O3 and a molecular weight of 723.86 g/mol. Its IUPAC name is benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate
• PubChem CID: 175572612
• Molecular Formula: C30H20Cl3F7N4O3
• Molecular Weight: 723.86 g/mol
• Exact Mass: 722.05
• IUPAC Name: benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate
• SMILES: O=C(CN(C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)cnc1Cl)C1CC1)OCc1ccccc1
• InChI: InChI=1S/C30H20Cl3F7N4O3/c31-22-9-19(28(34,29(35,36)37)30(38,39)40)10-23(32)25(22)44-13-18(12-42-44)17-8-21(26(33)41-11-17)27(46)43(20-6-7-20)14-24(45)47-15-16-4-2-1-3-5-16/h1-5,8-13,20H,6-7,14-15H2
• InChIKey: UDMGIQSKVANMCR-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate?

The IUPAC name of benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate (CID 175572612) is benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate.

What is the SMILES notation for benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate?

The canonical SMILES for benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate is O=C(CN(C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)cnc1Cl)C1CC1)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate?

The InChIKey is UDMGIQSKVANMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl3F7N4O3/c31-22-9-19(28(34,29(35,36)37)30(38,39)40)10-23(32)25(22)44-13-18(12-42-44)17-8-21(26(33)41-11-17)27(46)43(20-6-7-20)14-24(45)47-15-16-4-2-1-3-5-16/h1-5,8-13,20H,6-7,14-15H2.

What are the key properties of benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate?

benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate has a molecular weight of 723.86 g/mol, XLogP of 8.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]pyridine-3-carbonyl]-cyclopropylamino]acetate is sourced from PubChem (CID 175572612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).