5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H28F5N5O2 — CID 71204581

About 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71204581) has the molecular formula C30H28F5N5O2 and a molecular weight of 585.58 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71204581
• Molecular Formula: C30H28F5N5O2
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.22
• IUPAC Name: 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CCc1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc2cccc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1CC
• InChI: InChI=1S/C30H28F5N5O2/c1-3-20-25(4-2)40(39-28(20)30(33,34)35)16-26(41)38-24(14-17-7-5-8-19(31)13-17)27-21(9-6-12-37-27)18-10-11-23(32)22(15-18)29(36)42/h5-13,15,24H,3-4,14,16H2,1-2H3,(H2,36,42)(H,38,41)/t24-/m0/s1
• InChIKey: MHLJMGOOIWFBBJ-DEOSSOPVSA-N
• XLogP: 5.57
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71204581) is 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is CCc1c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc2cccc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1CC.

What is the InChIKey of 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is MHLJMGOOIWFBBJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28F5N5O2/c1-3-20-25(4-2)40(39-28(20)30(33,34)35)16-26(41)38-24(14-17-7-5-8-19(31)13-17)27-21(9-6-12-37-27)18-10-11-23(32)22(15-18)29(36)42/h5-13,15,24H,3-4,14,16H2,1-2H3,(H2,36,42)(H,38,41)/t24-/m0/s1.

What are the key properties of 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 585.58 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71204581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).