1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone

C25H24F5N5O2S — CID 149400722

About 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone

1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone (PubChem CID 149400722) has the molecular formula C25H24F5N5O2S and a molecular weight of 553.56 g/mol. Its IUPAC name is 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone
• PubChem CID: 149400722
• Molecular Formula: C25H24F5N5O2S
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.16
• IUPAC Name: 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone
• SMILES: Nc1sc(-c2c(F)cccc2F)nc1C(=O)Cc1cnc2c(c1N1C[C@@H](N)C[C@@H](C(F)(F)F)C1)CCC2O
• InChI: InChI=1S/C25H24F5N5O2S/c26-15-2-1-3-16(27)19(15)24-34-21(23(32)38-24)18(37)6-11-8-33-20-14(4-5-17(20)36)22(11)35-9-12(25(28,29)30)7-13(31)10-35/h1-3,8,12-13,17,36H,4-7,9-10,31-32H2/t12-,13+,17?/m1/s1
• InChIKey: YPIMCVXNDYLBQL-LABGONDVSA-N
• XLogP: 4.19
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone?

The IUPAC name of 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone (CID 149400722) is 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone.

What is the SMILES notation for 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone?

The canonical SMILES for 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone is Nc1sc(-c2c(F)cccc2F)nc1C(=O)Cc1cnc2c(c1N1C[C@@H](N)C[C@@H](C(F)(F)F)C1)CCC2O.

What is the InChIKey of 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone?

The InChIKey is YPIMCVXNDYLBQL-LABGONDVSA-N. The full InChI is InChI=1S/C25H24F5N5O2S/c26-15-2-1-3-16(27)19(15)24-34-21(23(32)38-24)18(37)6-11-8-33-20-14(4-5-17(20)36)22(11)35-9-12(25(28,29)30)7-13(31)10-35/h1-3,8,12-13,17,36H,4-7,9-10,31-32H2/t12-,13+,17?/m1/s1.

What are the key properties of 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone?

1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone has a molecular weight of 553.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]-2-[4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]ethanone is sourced from PubChem (CID 149400722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).