5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C28H21F6N5O4S — CID 89351282

About 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89351282) has the molecular formula C28H21F6N5O4S and a molecular weight of 637.56 g/mol. Its IUPAC name is 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 89351282
• Molecular Formula: C28H21F6N5O4S
• Molecular Weight: 637.56 g/mol
• Exact Mass: 637.12
• IUPAC Name: 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CS(=O)(=O)C3)c2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C28H21F6N5O4S/c29-16-6-15(7-17(30)9-16)22(10-23-18(2-1-5-36-23)14-3-4-21(31)19(8-14)27(35)41)37-25(40)11-39-24-13-44(42,43)12-20(24)26(38-39)28(32,33)34/h1-9,22H,10-13H2,(H2,35,41)(H,37,40)/t22-/m0/s1
• InChIKey: KMNPHTMRMJJZCQ-QFIPXVFZSA-N
• XLogP: 4.01
• TPSA: 137.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.56
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89351282) is 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CS(=O)(=O)C3)c2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is KMNPHTMRMJJZCQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21F6N5O4S/c29-16-6-15(7-17(30)9-16)22(10-23-18(2-1-5-36-23)14-3-4-21(31)19(8-14)27(35)41)37-25(40)11-39-24-13-44(42,43)12-20(24)26(38-39)28(32,33)34/h1-9,22H,10-13H2,(H2,35,41)(H,37,40)/t22-/m0/s1.

What are the key properties of 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 637.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S)-2-(3,5-difluorophenyl)-2-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89351282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).