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

C29H21F6N5O2 — CID 147754563

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

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 147754563) has the molecular formula C29H21F6N5O2 and a molecular weight of 585.51 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-5-methyl-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-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 147754563
• Molecular Formula: C29H21F6N5O2
• Molecular Weight: 585.51 g/mol
• Exact Mass: 585.16
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: [C-]#[N+]c1c(C(F)(F)F)nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1C
• InChI: InChI=1S/C29H21F6N5O2/c1-15-25(37-2)27(29(33,34)35)39-40(15)14-21(41)11-18(8-16-9-19(30)13-20(31)10-16)26-22(4-3-7-38-26)17-5-6-24(32)23(12-17)28(36)42/h3-7,9-10,12-13,18H,8,11,14H2,1H3,(H2,36,42)/t18-/m1/s1
• InChIKey: HCVTXFHUMKICIP-GOSISDBHSA-N
• XLogP: 6.33
• TPSA: 95.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	6.33
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-5-methyl-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-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 147754563) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-5-methyl-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-5-methyl-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-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is [C-]#[N+]c1c(C(F)(F)F)nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1C.

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

The InChIKey is HCVTXFHUMKICIP-GOSISDBHSA-N. The full InChI is InChI=1S/C29H21F6N5O2/c1-15-25(37-2)27(29(33,34)35)39-40(15)14-21(41)11-18(8-16-9-19(30)13-20(31)10-16)26-22(4-3-7-38-26)17-5-6-24(32)23(12-17)28(36)42/h3-7,9-10,12-13,18H,8,11,14H2,1H3,(H2,36,42)/t18-/m1/s1.

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

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 585.51 g/mol, XLogP of 6.33, 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-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 147754563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).