(3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid

C22H22N4O3 — CID 146423449

IUPAC(3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid
SMILESCOC[C@@H](CC(=O)O)c1ccc(-c2cnn(C)c2)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C22H22N4O3/c1-26-13-18(12-24-26)20-8-5-16(17(14-29-2)10-22(27)28)9-21(20)25-19-6-3-15(11-23)4-7-19/h3-9,12-13,17,25H,10,14H2,1-2H3,(H,27,28)/t17-/m1/s1
InChIKeyAZNSPMUTISDBSU-QGZVFWFLSA-N
MW390.44 g/mol
LogP3.91
Rot. Bonds8

About (3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid

(3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid (PubChem CID 146423449) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid
PubChem CID146423449
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid
SMILESCOC[C@@H](CC(=O)O)c1ccc(-c2cnn(C)c2)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C22H22N4O3/c1-26-13-18(12-24-26)20-8-5-16(17(14-29-2)10-22(27)28)9-21(20)25-19-6-3-15(11-23)4-7-19/h3-9,12-13,17,25H,10,14H2,1-2H3,(H,27,28)/t17-/m1/s1
InChIKeyAZNSPMUTISDBSU-QGZVFWFLSA-N
XLogP3.91
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid?
The IUPAC name of (3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid (CID 146423449) is (3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for (3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid?
The canonical SMILES for (3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid is COC[C@@H](CC(=O)O)c1ccc(-c2cnn(C)c2)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of (3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid?
The InChIKey is AZNSPMUTISDBSU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-26-13-18(12-24-26)20-8-5-16(17(14-29-2)10-22(27)28)9-21(20)25-19-6-3-15(11-23)4-7-19/h3-9,12-13,17,25H,10,14H2,1-2H3,(H,27,28)/t17-/m1/s1.
What are the key properties of (3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid?
(3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid has a molecular weight of 390.44 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 146423449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).