(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

C28H33N5O3 — CID 134587073

IUPAC(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
InChIInChI=1S/C28H33N5O3/c1-4-13-32-25-16-20(11-12-21(25)18-29-32)26-17-22(19-36-28(3,5-2)27(34)35)30-33(26)24-10-7-6-9-23(24)31-14-8-15-31/h6-7,9-12,16-18H,4-5,8,13-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1
InChIKeyXCRNVUKNQCFNPU-MUUNZHRXSA-N
MW487.60 g/mol
LogP5.28
Rot. Bonds10

About (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (PubChem CID 134587073) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
PubChem CID134587073
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
InChIInChI=1S/C28H33N5O3/c1-4-13-32-25-16-20(11-12-21(25)18-29-32)26-17-22(19-36-28(3,5-2)27(34)35)30-33(26)24-10-7-6-9-23(24)31-14-8-15-31/h6-7,9-12,16-18H,4-5,8,13-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1
InChIKeyXCRNVUKNQCFNPU-MUUNZHRXSA-N
XLogP5.28
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (CID 134587073) is (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is CCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21.
What is the InChIKey of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The InChIKey is XCRNVUKNQCFNPU-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-4-13-32-25-16-20(11-12-21(25)18-29-32)26-17-22(19-36-28(3,5-2)27(34)35)30-33(26)24-10-7-6-9-23(24)31-14-8-15-31/h6-7,9-12,16-18H,4-5,8,13-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1.
What are the key properties of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid has a molecular weight of 487.60 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 134587073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).