5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C28H19F6N5O2 — CID 147729771

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 147729771) has the molecular formula C28H19F6N5O2 and a molecular weight of 571.48 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 147729771
• Molecular Formula: C28H19F6N5O2
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.14
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: [C-]#[N+]c1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F
• InChI: InChI=1S/C28H19F6N5O2/c1-36-24-14-39(38-26(24)28(32,33)34)13-20(40)10-17(7-15-8-18(29)12-19(30)9-15)25-21(3-2-6-37-25)16-4-5-23(31)22(11-16)27(35)41/h2-6,8-9,11-12,14,17H,7,10,13H2,(H2,35,41)/t17-/m1/s1
• InChIKey: GYENBRSVNSWTAW-QGZVFWFLSA-N
• XLogP: 6.02
• TPSA: 95.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 147729771) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is [C-]#[N+]c1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is GYENBRSVNSWTAW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H19F6N5O2/c1-36-24-14-39(38-26(24)28(32,33)34)13-20(40)10-17(7-15-8-18(29)12-19(30)9-15)25-21(3-2-6-37-25)16-4-5-23(31)22(11-16)27(35)41/h2-6,8-9,11-12,14,17H,7,10,13H2,(H2,35,41)/t17-/m1/s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 571.48 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 147729771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).