(2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

C28H33N5O3 — CID 134587146

IUPAC(2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCCC3)cc21
InChIInChI=1S/C28H33N5O3/c1-4-28(3,27(34)35)36-19-22-17-26(20-12-13-21-18-29-32(5-2)25(21)16-20)33(30-22)24-11-7-6-10-23(24)31-14-8-9-15-31/h6-7,10-13,16-18H,4-5,8-9,14-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1
InChIKeyAYMDCHYRSVUUBL-MUUNZHRXSA-N
MW487.60 g/mol
LogP5.28
Rot. Bonds9

About (2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

(2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (PubChem CID 134587146) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
PubChem CID134587146
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCCC3)cc21
InChIInChI=1S/C28H33N5O3/c1-4-28(3,27(34)35)36-19-22-17-26(20-12-13-21-18-29-32(5-2)25(21)16-20)33(30-22)24-11-7-6-10-23(24)31-14-8-9-15-31/h6-7,10-13,16-18H,4-5,8-9,14-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1
InChIKeyAYMDCHYRSVUUBL-MUUNZHRXSA-N
XLogP5.28
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
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-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (CID 134587146) is (2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is CCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCCC3)cc21.
What is the InChIKey of (2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The InChIKey is AYMDCHYRSVUUBL-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-4-28(3,27(34)35)36-19-22-17-26(20-12-13-21-18-29-32(5-2)25(21)16-20)33(30-22)24-11-7-6-10-23(24)31-14-8-9-15-31/h6-7,10-13,16-18H,4-5,8-9,14-15,19H2,1-3H3,(H,34,35)/t28-/m1/s1.
What are the key properties of (2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
(2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid has a molecular weight of 487.60 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(1-ethylindazol-6-yl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 134587146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).