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

C35H43F3N4O4 — CID 90279299

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,4-dimethylpentan-3-yl)carbamic acid
SMILESCC(C)C(C(C)C)N(C[C@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C(=O)O
InChIInChI=1S/C35H43F3N4O4/c1-21(2)34(22(3)4)42(35(44)45)19-27-20-46-28(16-40-27)13-14-29-31(38)17-39-18-32(29)41-33(43)15-30(23-5-9-25(36)10-6-23)24-7-11-26(37)12-8-24/h5-12,17-18,21-22,27-28,30,34,40H,13-16,19-20H2,1-4H3,(H,41,43)(H,44,45)/t27-,28+/m0/s1
InChIKeyRGQAQDPHKVNJSS-WUFINQPMSA-N
MW640.75 g/mol
LogP6.61
Rot. Bonds13

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

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,4-dimethylpentan-3-yl)carbamic acid (PubChem CID 90279299) has the molecular formula C35H43F3N4O4 and a molecular weight of 640.75 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-(2,4-dimethylpentan-3-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-(2,4-dimethylpentan-3-yl)carbamic acid
PubChem CID90279299
Molecular FormulaC35H43F3N4O4
Molecular Weight640.75 g/mol
Exact Mass640.32
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,4-dimethylpentan-3-yl)carbamic acid
SMILESCC(C)C(C(C)C)N(C[C@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C(=O)O
InChIInChI=1S/C35H43F3N4O4/c1-21(2)34(22(3)4)42(35(44)45)19-27-20-46-28(16-40-27)13-14-29-31(38)17-39-18-32(29)41-33(43)15-30(23-5-9-25(36)10-6-23)24-7-11-26(37)12-8-24/h5-12,17-18,21-22,27-28,30,34,40H,13-16,19-20H2,1-4H3,(H,41,43)(H,44,45)/t27-,28+/m0/s1
InChIKeyRGQAQDPHKVNJSS-WUFINQPMSA-N
XLogP6.61
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(2,4-dimethylpentan-3-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-(2,4-dimethylpentan-3-yl)carbamic acid (CID 90279299) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,4-dimethylpentan-3-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-(2,4-dimethylpentan-3-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-(2,4-dimethylpentan-3-yl)carbamic acid is CC(C)C(C(C)C)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-(2,4-dimethylpentan-3-yl)carbamic acid?
The InChIKey is RGQAQDPHKVNJSS-WUFINQPMSA-N. The full InChI is InChI=1S/C35H43F3N4O4/c1-21(2)34(22(3)4)42(35(44)45)19-27-20-46-28(16-40-27)13-14-29-31(38)17-39-18-32(29)41-33(43)15-30(23-5-9-25(36)10-6-23)24-7-11-26(37)12-8-24/h5-12,17-18,21-22,27-28,30,34,40H,13-16,19-20H2,1-4H3,(H,41,43)(H,44,45)/t27-,28+/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-(2,4-dimethylpentan-3-yl)carbamic acid?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,4-dimethylpentan-3-yl)carbamic acid has a molecular weight of 640.75 g/mol, XLogP of 6.61, 13 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2,4-dimethylpentan-3-yl)carbamic acid is sourced from PubChem (CID 90279299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).