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

C32H37F3N4O5 — CID 90278969

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(1-hydroxybutan-2-yl)carbamic acid
SMILESCCC(CO)N(C[C@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C(=O)O
InChIInChI=1S/C32H37F3N4O5/c1-2-25(18-40)39(32(42)43)17-24-19-44-26(14-37-24)11-12-27-29(35)15-36-16-30(27)38-31(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,38,41)(H,42,43)/t24-,25?,26+/m0/s1
InChIKeyJIPQZEYXNBMWFZ-KCIKGWAESA-N
MW614.67 g/mol
LogP4.70
Rot. Bonds13

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

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(1-hydroxybutan-2-yl)carbamic acid (PubChem CID 90278969) 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-(1-hydroxybutan-2-yl)carbamic acid.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(1-hydroxybutan-2-yl)carbamic acid
PubChem CID90278969
Molecular FormulaC32H37F3N4O5
Molecular Weight614.67 g/mol
Exact Mass614.27
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(1-hydroxybutan-2-yl)carbamic acid
SMILESCCC(CO)N(C[C@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C(=O)O
InChIInChI=1S/C32H37F3N4O5/c1-2-25(18-40)39(32(42)43)17-24-19-44-26(14-37-24)11-12-27-29(35)15-36-16-30(27)38-31(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,38,41)(H,42,43)/t24-,25?,26+/m0/s1
InChIKeyJIPQZEYXNBMWFZ-KCIKGWAESA-N
XLogP4.70
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.67
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(1-hydroxybutan-2-yl)carbamic acid?
The IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(1-hydroxybutan-2-yl)carbamic acid (CID 90278969) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(1-hydroxybutan-2-yl)carbamic acid.
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-(1-hydroxybutan-2-yl)carbamic acid?
The canonical SMILES for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(1-hydroxybutan-2-yl)carbamic acid is CCC(CO)N(C[C@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C(=O)O.
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-(1-hydroxybutan-2-yl)carbamic acid?
The InChIKey is JIPQZEYXNBMWFZ-KCIKGWAESA-N. The full InChI is InChI=1S/C32H37F3N4O5/c1-2-25(18-40)39(32(42)43)17-24-19-44-26(14-37-24)11-12-27-29(35)15-36-16-30(27)38-31(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,38,41)(H,42,43)/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-(1-hydroxybutan-2-yl)carbamic acid?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(1-hydroxybutan-2-yl)carbamic acid has a molecular weight of 614.67 g/mol, XLogP of 4.70, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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-(1-hydroxybutan-2-yl)carbamic acid is sourced from PubChem (CID 90278969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).