1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone

C28H25ClN4O3S — CID 164985679

About 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone

1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (PubChem CID 164985679) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
• PubChem CID: 164985679
• Molecular Formula: C28H25ClN4O3S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.13
• IUPAC Name: 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
• SMILES: CC(=O)[C@@]12CC1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)cc(C#Cc4ccc(C)s4)nc31)[C@H](O)C2O
• InChI: InChI=1S/C28H25ClN4O3S/c1-15-6-8-20(37-15)9-7-19-11-22(30-13-17-4-3-5-18(29)10-17)23-27(32-19)33(14-31-23)24-21-12-28(21,16(2)34)26(36)25(24)35/h3-6,8,10-11,14,21,24-26,35-36H,12-13H2,1-2H3,(H,30,32)/t21?,24-,25+,26?,28+/m1/s1
• InChIKey: PREXCYBJZOYUDK-NQYCSYHISA-N
• XLogP: 4.34
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

The IUPAC name of 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (CID 164985679) is 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone.

What is the SMILES notation for 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

The canonical SMILES for 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is CC(=O)[C@@]12CC1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)cc(C#Cc4ccc(C)s4)nc31)[C@H](O)C2O.

What is the InChIKey of 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

The InChIKey is PREXCYBJZOYUDK-NQYCSYHISA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-15-6-8-20(37-15)9-7-19-11-22(30-13-17-4-3-5-18(29)10-17)23-27(32-19)33(14-31-23)24-21-12-28(21,16(2)34)26(36)25(24)35/h3-6,8,10-11,14,21,24-26,35-36H,12-13H2,1-2H3,(H,30,32)/t21?,24-,25+,26?,28+/m1/s1.

What are the key properties of 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?

1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone has a molecular weight of 533.05 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is sourced from PubChem (CID 164985679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).