2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide

C29H21ClF9N5O2 — CID 86656554

About 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide

2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 86656554) has the molecular formula C29H21ClF9N5O2 and a molecular weight of 677.96 g/mol. Its IUPAC name is 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 86656554
• Molecular Formula: C29H21ClF9N5O2
• Molecular Weight: 677.96 g/mol
• Exact Mass: 677.12
• IUPAC Name: 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
• SMILES: CCc1cc(C(n2cc(C(F)(F)F)cn2)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccnc2Cl)c1
• InChI: InChI=1S/C29H21ClF9N5O2/c1-3-16-11-18(26(28(34,35)36,29(37,38)39)44-14-19(13-41-44)27(31,32)33)10-15(2)22(16)43-24(45)17-6-4-7-20(12-17)42-25(46)21-8-5-9-40-23(21)30/h4-14H,3H2,1-2H3,(H,42,46)(H,43,45)
• InChIKey: JFSIJIAWOPSVCH-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.96
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide (CID 86656554) is 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide is CCc1cc(C(n2cc(C(F)(F)F)cn2)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccnc2Cl)c1.

What is the InChIKey of 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The InChIKey is JFSIJIAWOPSVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF9N5O2/c1-3-16-11-18(26(28(34,35)36,29(37,38)39)44-14-19(13-41-44)27(31,32)33)10-15(2)22(16)43-24(45)17-6-4-7-20(12-17)42-25(46)21-8-5-9-40-23(21)30/h4-14H,3H2,1-2H3,(H,42,46)(H,43,45).

What are the key properties of 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 677.96 g/mol, XLogP of 8.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[[2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-6-methylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 86656554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).