2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid

C24H26N4O3 — CID 58064706

IUPAC2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid
SMILESCOc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1CC(=O)O
InChIInChI=1S/C24H26N4O3/c1-15-19(14-25)9-10-23(26-15)28-21(16-5-3-4-6-16)13-20(27-28)17-7-8-18(12-24(29)30)22(11-17)31-2/h7-11,16,21H,3-6,12-13H2,1-2H3,(H,29,30)/t21-/m1/s1
InChIKeyCNKNOMXSLJGFTJ-OAQYLSRUSA-N
MW418.50 g/mol
LogP4.07
Rot. Bonds6

About 2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid

2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid (PubChem CID 58064706) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid
PubChem CID58064706
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid
SMILESCOc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1CC(=O)O
InChIInChI=1S/C24H26N4O3/c1-15-19(14-25)9-10-23(26-15)28-21(16-5-3-4-6-16)13-20(27-28)17-7-8-18(12-24(29)30)22(11-17)31-2/h7-11,16,21H,3-6,12-13H2,1-2H3,(H,29,30)/t21-/m1/s1
InChIKeyCNKNOMXSLJGFTJ-OAQYLSRUSA-N
XLogP4.07
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid (CID 58064706) is 2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid is COc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1CC(=O)O.
What is the InChIKey of 2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid?
The InChIKey is CNKNOMXSLJGFTJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-19(14-25)9-10-23(26-15)28-21(16-5-3-4-6-16)13-20(27-28)17-7-8-18(12-24(29)30)22(11-17)31-2/h7-11,16,21H,3-6,12-13H2,1-2H3,(H,29,30)/t21-/m1/s1.
What are the key properties of 2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid?
2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid has a molecular weight of 418.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 58064706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).