ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate

C37H44F7N3O5 — CID 167131206

IUPACethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)C1C(c2c(C)ccc(OC)c2C)=CC(C(F)(F)F)=C1F
InChIInChI=1S/C37H44F7N3O5/c1-7-52-31(49)18-27(33-24(16-26(34(33)38)37(42,43)44)32-21(4)9-10-29(51-6)22(32)5)45-35(50)28(15-20(2)3)47-19-23(11-14-46-12-8-13-46)25(17-30(47)48)36(39,40)41/h9-10,16-17,19-20,27-28,33H,7-8,11-15,18H2,1-6H3,(H,45,50)/t27-,28?,33?/m0/s1
InChIKeyVXZAWSCTOWJEIL-QCYJSJHFSA-N
MW743.76 g/mol
LogP7.27
Rot. Bonds14

About ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate

ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate (PubChem CID 167131206) has the molecular formula C37H44F7N3O5 and a molecular weight of 743.76 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate
PubChem CID167131206
Molecular FormulaC37H44F7N3O5
Molecular Weight743.76 g/mol
Exact Mass743.32
IUPAC Nameethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)C1C(c2c(C)ccc(OC)c2C)=CC(C(F)(F)F)=C1F
InChIInChI=1S/C37H44F7N3O5/c1-7-52-31(49)18-27(33-24(16-26(34(33)38)37(42,43)44)32-21(4)9-10-29(51-6)22(32)5)45-35(50)28(15-20(2)3)47-19-23(11-14-46-12-8-13-46)25(17-30(47)48)36(39,40)41/h9-10,16-17,19-20,27-28,33H,7-8,11-15,18H2,1-6H3,(H,45,50)/t27-,28?,33?/m0/s1
InChIKeyVXZAWSCTOWJEIL-QCYJSJHFSA-N
XLogP7.27
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.76
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate?
The IUPAC name of ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate (CID 167131206) is ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O)C1C(c2c(C)ccc(OC)c2C)=CC(C(F)(F)F)=C1F.
What is the InChIKey of ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate?
The InChIKey is VXZAWSCTOWJEIL-QCYJSJHFSA-N. The full InChI is InChI=1S/C37H44F7N3O5/c1-7-52-31(49)18-27(33-24(16-26(34(33)38)37(42,43)44)32-21(4)9-10-29(51-6)22(32)5)45-35(50)28(15-20(2)3)47-19-23(11-14-46-12-8-13-46)25(17-30(47)48)36(39,40)41/h9-10,16-17,19-20,27-28,33H,7-8,11-15,18H2,1-6H3,(H,45,50)/t27-,28?,33?/m0/s1.
What are the key properties of ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate?
ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate has a molecular weight of 743.76 g/mol, XLogP of 7.27, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-(trifluoromethyl)cyclopenta-2,4-dien-1-yl]propanoate is sourced from PubChem (CID 167131206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).