2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C29H24F5N5O2S — CID 71185343

About 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71185343) has the molecular formula C29H24F5N5O2S and a molecular weight of 601.60 g/mol. Its IUPAC name is 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 71185343
• Molecular Formula: C29H24F5N5O2S
• Molecular Weight: 601.60 g/mol
• Exact Mass: 601.16
• IUPAC Name: 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCSC3)ccc1F
• InChI: InChI=1S/C29H24F5N5O2S/c30-18-4-1-3-16(11-18)12-23(26-19(5-2-9-36-26)17-6-7-22(31)20(13-17)28(35)41)37-25(40)14-39-24-8-10-42-15-21(24)27(38-39)29(32,33)34/h1-7,9,11,13,23H,8,10,12,14-15H2,(H2,35,41)(H,37,40)/t23-/m0/s1
• InChIKey: FGIMIAFEEQIPAD-QHCPKHFHSA-N
• XLogP: 5.23
• 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	601.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The IUPAC name of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71185343) is 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

What is the SMILES notation for 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The canonical SMILES for 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCSC3)ccc1F.

What is the InChIKey of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The InChIKey is FGIMIAFEEQIPAD-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H24F5N5O2S/c30-18-4-1-3-16(11-18)12-23(26-19(5-2-9-36-26)17-6-7-22(31)20(13-17)28(35)41)37-25(40)14-39-24-8-10-42-15-21(24)27(38-39)29(32,33)34/h1-7,9,11,13,23H,8,10,12,14-15H2,(H2,35,41)(H,37,40)/t23-/m0/s1.

What are the key properties of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 601.60 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71185343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).