[(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate

C40H42ClFN6O6 — CID 175186395

About [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate

[(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate (PubChem CID 175186395) has the molecular formula C40H42ClFN6O6 and a molecular weight of 757.26 g/mol. Its IUPAC name is [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate
• PubChem CID: 175186395
• Molecular Formula: C40H42ClFN6O6
• Molecular Weight: 757.26 g/mol
• Exact Mass: 756.28
• IUPAC Name: [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate
• SMILES: COCc1cc(C(=O)NC2(c3nc4cc(CN[C@@H]5CCOC[C@@H]5OC(C)=O)cc(C#N)c4o3)C=CC=C(c3ccccc3Cl)C2C)ncc1CNCCF
• InChI: InChI=1S/C40H42ClFN6O6/c1-24-30(31-7-4-5-9-32(31)41)8-6-11-40(24,48-38(50)35-17-28(22-51-3)29(21-46-35)20-44-13-12-42)39-47-34-16-26(15-27(18-43)37(34)54-39)19-45-33-10-14-52-23-36(33)53-25(2)49/h4-9,11,15-17,21,24,33,36,44-45H,10,12-14,19-20,22-23H2,1-3H3,(H,48,50)/t24?,33-,36+,40?/m1/s1
• InChIKey: WDRUWYVUNSKNPI-QDTCDJNBSA-N
• XLogP: 5.68
• TPSA: 160.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.26
LogP ≤ 5	5.68
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 [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate?

The IUPAC name of [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate (CID 175186395) is [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate?

The canonical SMILES for [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate is COCc1cc(C(=O)NC2(c3nc4cc(CN[C@@H]5CCOC[C@@H]5OC(C)=O)cc(C#N)c4o3)C=CC=C(c3ccccc3Cl)C2C)ncc1CNCCF.

What is the InChIKey of [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate?

The InChIKey is WDRUWYVUNSKNPI-QDTCDJNBSA-N. The full InChI is InChI=1S/C40H42ClFN6O6/c1-24-30(31-7-4-5-9-32(31)41)8-6-11-40(24,48-38(50)35-17-28(22-51-3)29(21-46-35)20-44-13-12-42)39-47-34-16-26(15-27(18-43)37(34)54-39)19-45-33-10-14-52-23-36(33)53-25(2)49/h4-9,11,15-17,21,24,33,36,44-45H,10,12-14,19-20,22-23H2,1-3H3,(H,48,50)/t24?,33-,36+,40?/m1/s1.

What are the key properties of [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate?

[(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate has a molecular weight of 757.26 g/mol, XLogP of 5.68, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methylamino]oxan-3-yl] acetate is sourced from PubChem (CID 175186395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).