2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid

C34H37FN4O4 — CID 90151212

IUPAC2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4N=C(c5ccc(C#N)cc5)[C@@H](CC)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIInChI=1S/C34H37FN4O4/c1-4-28-30(19-33(40)41)39(37-34(28)24-8-6-23(20-36)7-9-24)25-10-12-26(13-11-25)43-32-16-17-38(21-22(32)3)31-18-27(42-5-2)14-15-29(31)35/h6-15,18,22,28,30,32H,4-5,16-17,19,21H2,1-3H3,(H,40,41)/t22-,28+,30+,32-/m1/s1
InChIKeyZDEHFQYOZTXFQX-MVXLQIMRSA-N
MW584.69 g/mol
LogP6.48
Rot. Bonds10

About 2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid

2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151212) has the molecular formula C34H37FN4O4 and a molecular weight of 584.69 g/mol. Its IUPAC name is 2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151212
Molecular FormulaC34H37FN4O4
Molecular Weight584.69 g/mol
Exact Mass584.28
IUPAC Name2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4N=C(c5ccc(C#N)cc5)[C@@H](CC)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIInChI=1S/C34H37FN4O4/c1-4-28-30(19-33(40)41)39(37-34(28)24-8-6-23(20-36)7-9-24)25-10-12-26(13-11-25)43-32-16-17-38(21-22(32)3)31-18-27(42-5-2)14-15-29(31)35/h6-15,18,22,28,30,32H,4-5,16-17,19,21H2,1-3H3,(H,40,41)/t22-,28+,30+,32-/m1/s1
InChIKeyZDEHFQYOZTXFQX-MVXLQIMRSA-N
XLogP6.48
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151212) is 2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid is CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4N=C(c5ccc(C#N)cc5)[C@@H](CC)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1.
What is the InChIKey of 2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is ZDEHFQYOZTXFQX-MVXLQIMRSA-N. The full InChI is InChI=1S/C34H37FN4O4/c1-4-28-30(19-33(40)41)39(37-34(28)24-8-6-23(20-36)7-9-24)25-10-12-26(13-11-25)43-32-16-17-38(21-22(32)3)31-18-27(42-5-2)14-15-29(31)35/h6-15,18,22,28,30,32H,4-5,16-17,19,21H2,1-3H3,(H,40,41)/t22-,28+,30+,32-/m1/s1.
What are the key properties of 2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 584.69 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-5-(4-cyanophenyl)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-ethyl-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).