1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C23H21F4N9O2S — CID 118640595

About 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118640595) has the molecular formula C23H21F4N9O2S and a molecular weight of 563.54 g/mol. Its IUPAC name is 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118640595
• Molecular Formula: C23H21F4N9O2S
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.15
• IUPAC Name: 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: O=C(Cc1ccccn1)Nc1nnc(CC[C@H](F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)s1
• InChI: InChI=1S/C23H21F4N9O2S/c24-15(4-5-20-33-34-22(39-20)31-19(37)10-16-3-1-2-7-28-16)12-36-13-18(32-35-36)21(38)30-11-17-9-14(6-8-29-17)23(25,26)27/h1-3,6-9,13,15H,4-5,10-12H2,(H,30,38)(H,31,34,37)/t15-/m0/s1
• InChIKey: PMIAKXRPJSPNMJ-HNNXBMFYSA-N
• XLogP: 3.02
• TPSA: 140.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118640595) is 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(Cc1ccccn1)Nc1nnc(CC[C@H](F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)s1.

What is the InChIKey of 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is PMIAKXRPJSPNMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21F4N9O2S/c24-15(4-5-20-33-34-22(39-20)31-19(37)10-16-3-1-2-7-28-16)12-36-13-18(32-35-36)21(38)30-11-17-9-14(6-8-29-17)23(25,26)27/h1-3,6-9,13,15H,4-5,10-12H2,(H,30,38)(H,31,34,37)/t15-/m0/s1.

What are the key properties of 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 563.54 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).