[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate

C32H37F3N4O5 — CID 73437690

About [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate (PubChem CID 73437690) has the molecular formula C32H37F3N4O5 and a molecular weight of 614.67 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate
• PubChem CID: 73437690
• Molecular Formula: C32H37F3N4O5
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.27
• IUPAC Name: [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate
• SMILES: CCC(CO)NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1
• InChI: InChI=1S/C32H37F3N4O5/c1-2-24(17-40)38-32(42)44-19-25-18-43-26(14-37-25)11-12-27-29(35)15-36-16-30(27)39-31(41)13-28(20-3-7-22(33)8-4-20)21-5-9-23(34)10-6-21/h3-10,15-16,24-26,28,37,40H,2,11-14,17-19H2,1H3,(H,38,42)(H,39,41)/t24?,25-,26+/m0/s1
• InChIKey: PMNWYBQWOUAORE-XBCLTQTASA-N
• XLogP: 4.45
• TPSA: 121.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate?

The IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate (CID 73437690) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate.

What is the SMILES notation for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate?

The canonical SMILES for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate is CCC(CO)NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1.

What is the InChIKey of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate?

The InChIKey is PMNWYBQWOUAORE-XBCLTQTASA-N. The full InChI is InChI=1S/C32H37F3N4O5/c1-2-24(17-40)38-32(42)44-19-25-18-43-26(14-37-25)11-12-27-29(35)15-36-16-30(27)39-31(41)13-28(20-3-7-22(33)8-4-20)21-5-9-23(34)10-6-21/h3-10,15-16,24-26,28,37,40H,2,11-14,17-19H2,1H3,(H,38,42)(H,39,41)/t24?,25-,26+/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate?

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate has a molecular weight of 614.67 g/mol, XLogP of 4.45, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate is sourced from PubChem (CID 73437690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).