(3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate

C29H33F2N7O4S — CID 168974575

About (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate

(3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 168974575) has the molecular formula C29H33F2N7O4S and a molecular weight of 613.69 g/mol. Its IUPAC name is (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 168974575
• Molecular Formula: C29H33F2N7O4S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.23
• IUPAC Name: (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CNCCC[C@@H](CC(=O)Nc1nc(C)c(C(=O)OC2CCC(F)(F)C2)s1)Nc1nccc2ccc(-c3noc(C)n3)cc12
• InChI: InChI=1S/C29H33F2N7O4S/c1-16-24(27(40)41-21-8-10-29(30,31)15-21)43-28(34-16)37-23(39)14-20(5-4-11-32-3)36-26-22-13-19(25-35-17(2)42-38-25)7-6-18(22)9-12-33-26/h6-7,9,12-13,20-21,32H,4-5,8,10-11,14-15H2,1-3H3,(H,33,36)(H,34,37,39)/t20-,21?/m0/s1
• InChIKey: SVWMWZKXJUEVPS-BGERDNNASA-N
• XLogP: 5.51
• TPSA: 144.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate (CID 168974575) is (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate is CNCCC[C@@H](CC(=O)Nc1nc(C)c(C(=O)OC2CCC(F)(F)C2)s1)Nc1nccc2ccc(-c3noc(C)n3)cc12.

What is the InChIKey of (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is SVWMWZKXJUEVPS-BGERDNNASA-N. The full InChI is InChI=1S/C29H33F2N7O4S/c1-16-24(27(40)41-21-8-10-29(30,31)15-21)43-28(34-16)37-23(39)14-20(5-4-11-32-3)36-26-22-13-19(25-35-17(2)42-38-25)7-6-18(22)9-12-33-26/h6-7,9,12-13,20-21,32H,4-5,8,10-11,14-15H2,1-3H3,(H,33,36)(H,34,37,39)/t20-,21?/m0/s1.

What are the key properties of (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate?

(3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 613.69 g/mol, XLogP of 5.51, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluorocyclopentyl) 4-methyl-2-[[(3S)-6-(methylamino)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168974575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).