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

C28H21F6N5O2S — CID 89351035

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89351035) has the molecular formula C28H21F6N5O2S and a molecular weight of 605.56 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 89351035
• Molecular Formula: C28H21F6N5O2S
• Molecular Weight: 605.56 g/mol
• Exact Mass: 605.13
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CSC3)ccc1F
• InChI: InChI=1S/C28H21F6N5O2S/c29-16-6-14(7-17(30)10-16)8-22(25-18(2-1-5-36-25)15-3-4-21(31)19(9-15)27(35)41)37-24(40)11-39-23-13-42-12-20(23)26(38-39)28(32,33)34/h1-7,9-10,22H,8,11-13H2,(H2,35,41)(H,37,40)/t22-/m0/s1
• InChIKey: JPCSOIJUZUNBMF-QFIPXVFZSA-N
• XLogP: 5.33
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89351035) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CSC3)ccc1F.

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

The InChIKey is JPCSOIJUZUNBMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21F6N5O2S/c29-16-6-14(7-17(30)10-16)8-22(25-18(2-1-5-36-25)15-3-4-21(31)19(9-15)27(35)41)37-24(40)11-39-23-13-42-12-20(23)26(38-39)28(32,33)34/h1-7,9-10,22H,8,11-13H2,(H2,35,41)(H,37,40)/t22-/m0/s1.

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 605.56 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89351035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).