(3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid

C29H28N4O4 — CID 146423508

IUPAC(3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid
SMILESCOC[C@@H](CC(=O)O)c1ccc(-c2cnn(Cc3ccc(OC)cc3)c2)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C29H28N4O4/c1-36-19-23(14-29(34)35)22-7-12-27(28(13-22)32-25-8-3-20(15-30)4-9-25)24-16-31-33(18-24)17-21-5-10-26(37-2)11-6-21/h3-13,16,18,23,32H,14,17,19H2,1-2H3,(H,34,35)/t23-/m1/s1
InChIKeyOTQRIWOOIZYUFY-HSZRJFAPSA-N
MW496.57 g/mol
LogP5.43
Rot. Bonds11

About (3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid

(3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid (PubChem CID 146423508) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid
PubChem CID146423508
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid
SMILESCOC[C@@H](CC(=O)O)c1ccc(-c2cnn(Cc3ccc(OC)cc3)c2)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C29H28N4O4/c1-36-19-23(14-29(34)35)22-7-12-27(28(13-22)32-25-8-3-20(15-30)4-9-25)24-16-31-33(18-24)17-21-5-10-26(37-2)11-6-21/h3-13,16,18,23,32H,14,17,19H2,1-2H3,(H,34,35)/t23-/m1/s1
InChIKeyOTQRIWOOIZYUFY-HSZRJFAPSA-N
XLogP5.43
TPSA109.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid?
The IUPAC name of (3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid (CID 146423508) is (3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for (3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for (3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid is COC[C@@H](CC(=O)O)c1ccc(-c2cnn(Cc3ccc(OC)cc3)c2)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of (3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid?
The InChIKey is OTQRIWOOIZYUFY-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-36-19-23(14-29(34)35)22-7-12-27(28(13-22)32-25-8-3-20(15-30)4-9-25)24-16-31-33(18-24)17-21-5-10-26(37-2)11-6-21/h3-13,16,18,23,32H,14,17,19H2,1-2H3,(H,34,35)/t23-/m1/s1.
What are the key properties of (3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid?
(3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid has a molecular weight of 496.57 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-cyanoanilino)-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 146423508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).