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

C27H28F3N9O2S — CID 144992870

About 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 144992870) has the molecular formula C27H28F3N9O2S and a molecular weight of 599.64 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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 144992870
• Molecular Formula: C27H28F3N9O2S
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.20
• IUPAC Name: 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: CC(F)(F)c1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(C5CC5)ccn4)s3)nn2)c1
• InChI: InChI=1S/C27H28F3N9O2S/c1-27(29,30)19-8-16(11-31-13-19)12-33-25(41)22-15-39(38-35-22)14-20(28)4-5-24-36-37-26(42-24)34-23(40)10-21-9-18(6-7-32-21)17-2-3-17/h6-9,11,13,15,17,20H,2-5,10,12,14H2,1H3,(H,33,41)(H,34,37,40)
• InChIKey: BZYWIPJHNWLSKV-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 140.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	3.99
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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide (CID 144992870) is 1-[4-[5-[[2-(4-cyclopropyl-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2-fluorobutyl]-N-[[5-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide is CC(F)(F)c1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(C5CC5)ccn4)s3)nn2)c1.

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-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is BZYWIPJHNWLSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N9O2S/c1-27(29,30)19-8-16(11-31-13-19)12-33-25(41)22-15-39(38-35-22)14-20(28)4-5-24-36-37-26(42-24)34-23(40)10-21-9-18(6-7-32-21)17-2-3-17/h6-9,11,13,15,17,20H,2-5,10,12,14H2,1H3,(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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 599.64 g/mol, XLogP of 3.99, 13 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-(1,1-difluoroethyl)-3-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 144992870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).