(2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid

C38H46FN5O5 — CID 123562292

IUPAC(2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid
SMILESC=C(C(=C[C@H](OC(C)(C)C)C(=O)O)c1cc(-c2ccnc(-c3cnn(C4CCOCC4)c3)c2)n(C)c1N=CC)C(C)=C1CCCOC1=CF
InChIInChI=1S/C38H46FN5O5/c1-8-40-36-31(30(20-34(37(45)46)49-38(4,5)6)25(3)24(2)29-10-9-15-48-35(29)21-39)19-33(43(36)7)26-11-14-41-32(18-26)27-22-42-44(23-27)28-12-16-47-17-13-28/h8,11,14,18-23,28,34H,3,9-10,12-13,15-17H2,1-2,4-7H3,(H,45,46)/t34-/m0/s1
InChIKeyNQEJUDAYKOKUIZ-UMSFTDKQSA-N
MW671.81 g/mol
LogP8.17
Rot. Bonds10

About (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid

(2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid (PubChem CID 123562292) has the molecular formula C38H46FN5O5 and a molecular weight of 671.81 g/mol. Its IUPAC name is (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid.

Molecular Properties

Compound Name(2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid
PubChem CID123562292
Molecular FormulaC38H46FN5O5
Molecular Weight671.81 g/mol
Exact Mass671.35
IUPAC Name(2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid
SMILESC=C(C(=C[C@H](OC(C)(C)C)C(=O)O)c1cc(-c2ccnc(-c3cnn(C4CCOCC4)c3)c2)n(C)c1N=CC)C(C)=C1CCCOC1=CF
InChIInChI=1S/C38H46FN5O5/c1-8-40-36-31(30(20-34(37(45)46)49-38(4,5)6)25(3)24(2)29-10-9-15-48-35(29)21-39)19-33(43(36)7)26-11-14-41-32(18-26)27-22-42-44(23-27)28-12-16-47-17-13-28/h8,11,14,18-23,28,34H,3,9-10,12-13,15-17H2,1-2,4-7H3,(H,45,46)/t34-/m0/s1
InChIKeyNQEJUDAYKOKUIZ-UMSFTDKQSA-N
XLogP8.17
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.81
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid?
The IUPAC name of (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid (CID 123562292) is (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid.
What is the SMILES notation for (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid?
The canonical SMILES for (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid is C=C(C(=C[C@H](OC(C)(C)C)C(=O)O)c1cc(-c2ccnc(-c3cnn(C4CCOCC4)c3)c2)n(C)c1N=CC)C(C)=C1CCCOC1=CF.
What is the InChIKey of (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid?
The InChIKey is NQEJUDAYKOKUIZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H46FN5O5/c1-8-40-36-31(30(20-34(37(45)46)49-38(4,5)6)25(3)24(2)29-10-9-15-48-35(29)21-39)19-33(43(36)7)26-11-14-41-32(18-26)27-22-42-44(23-27)28-12-16-47-17-13-28/h8,11,14,18-23,28,34H,3,9-10,12-13,15-17H2,1-2,4-7H3,(H,45,46)/t34-/m0/s1.
What are the key properties of (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid?
(2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid has a molecular weight of 671.81 g/mol, XLogP of 8.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(ethylideneamino)-1-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrol-3-yl]-6-[2-(fluoromethylidene)oxan-3-ylidene]-5-methylidene-2-[(2-methylpropan-2-yl)oxy]hept-3-enoic acid is sourced from PubChem (CID 123562292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).