1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide

C26H25F4N9O2S — CID 118646636

About 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118646636) has the molecular formula C26H25F4N9O2S and a molecular weight of 603.61 g/mol. Its IUPAC name is 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118646636
• Molecular Formula: C26H25F4N9O2S
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.18
• IUPAC Name: 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: O=C(Cc1cc(C2CC2)ccn1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)s1
• InChI: InChI=1S/C26H25F4N9O2S/c27-19(13-39-14-21(35-38-39)24(41)33-11-15-7-18(12-31-10-15)26(28,29)30)3-4-23-36-37-25(42-23)34-22(40)9-20-8-17(5-6-32-20)16-1-2-16/h5-8,10,12,14,16,19H,1-4,9,11,13H2,(H,33,41)(H,34,37,40)
• InChIKey: YPDUHJMCRLUQJH-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 140.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide (CID 118646636) is 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide is O=C(Cc1cc(C2CC2)ccn1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)s1.

What is the InChIKey of 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is YPDUHJMCRLUQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N9O2S/c27-19(13-39-14-21(35-38-39)24(41)33-11-15-7-18(12-31-10-15)26(28,29)30)3-4-23-36-37-25(42-23)34-22(40)9-20-8-17(5-6-32-20)16-1-2-16/h5-8,10,12,14,16,19H,1-4,9,11,13H2,(H,33,41)(H,34,37,40).

What are the key properties of 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 603.61 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).