[(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate

C39H36ClN7O5 — CID 162496580

About [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate

[(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate (PubChem CID 162496580) has the molecular formula C39H36ClN7O5 and a molecular weight of 718.21 g/mol. Its IUPAC name is [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate.

Molecular Properties

• Compound Name: [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate
• PubChem CID: 162496580
• Molecular Formula: C39H36ClN7O5
• Molecular Weight: 718.21 g/mol
• Exact Mass: 717.25
• IUPAC Name: [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate
• SMILES: Cc1c(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)cccc1-c1ccnc(/C=C/c2ccc3nc(CN4CC[C@@H](OC=O)C4)oc3c2Cl)c1C#N
• InChI: InChI=1S/C39H36ClN7O5/c1-24-29(3-2-4-32(24)45-39(50)35-8-5-25(18-43-35)19-46-15-12-27(49)20-46)30-11-14-42-33(31(30)17-41)9-6-26-7-10-34-38(37(26)40)52-36(44-34)22-47-16-13-28(21-47)51-23-48/h2-11,14,18,23,27-28,49H,12-13,15-16,19-22H2,1H3,(H,45,50)/b9-6+/t27-,28-/m1/s1
• InChIKey: TYWRNMOJQWQPIM-RENKDYGPSA-N
• XLogP: 5.85
• TPSA: 157.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.21
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate?

The IUPAC name of [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate (CID 162496580) is [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate.

What is the SMILES notation for [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate?

The canonical SMILES for [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate is Cc1c(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)cccc1-c1ccnc(/C=C/c2ccc3nc(CN4CC[C@@H](OC=O)C4)oc3c2Cl)c1C#N.

What is the InChIKey of [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate?

The InChIKey is TYWRNMOJQWQPIM-RENKDYGPSA-N. The full InChI is InChI=1S/C39H36ClN7O5/c1-24-29(3-2-4-32(24)45-39(50)35-8-5-25(18-43-35)19-46-15-12-27(49)20-46)30-11-14-42-33(31(30)17-41)9-6-26-7-10-34-38(37(26)40)52-36(44-34)22-47-16-13-28(21-47)51-23-48/h2-11,14,18,23,27-28,49H,12-13,15-16,19-22H2,1H3,(H,45,50)/b9-6+/t27-,28-/m1/s1.

What are the key properties of [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate?

[(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate has a molecular weight of 718.21 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[7-chloro-6-[(E)-2-[3-cyano-4-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-1,3-benzoxazol-2-yl]methyl]pyrrolidin-3-yl] formate is sourced from PubChem (CID 162496580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).