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

C27H31N5O3 — CID 134587050

IUPAC(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
InChIInChI=1S/C27H31N5O3/c1-4-27(3,26(33)34)35-18-21-16-25(19-11-12-20-17-28-31(5-2)24(20)15-19)32(29-21)23-10-7-6-9-22(23)30-13-8-14-30/h6-7,9-12,15-17H,4-5,8,13-14,18H2,1-3H3,(H,33,34)/t27-/m1/s1
InChIKeyBNSMNMJMKSRZDI-HHHXNRCGSA-N
MW473.58 g/mol
LogP4.89
Rot. Bonds9

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

(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (PubChem CID 134587050) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
PubChem CID134587050
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
InChIInChI=1S/C27H31N5O3/c1-4-27(3,26(33)34)35-18-21-16-25(19-11-12-20-17-28-31(5-2)24(20)15-19)32(29-21)23-10-7-6-9-22(23)30-13-8-14-30/h6-7,9-12,15-17H,4-5,8,13-14,18H2,1-3H3,(H,33,34)/t27-/m1/s1
InChIKeyBNSMNMJMKSRZDI-HHHXNRCGSA-N
XLogP4.89
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (CID 134587050) is (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-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-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is CCn1ncc2ccc(-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-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The InChIKey is BNSMNMJMKSRZDI-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-4-27(3,26(33)34)35-18-21-16-25(19-11-12-20-17-28-31(5-2)24(20)15-19)32(29-21)23-10-7-6-9-22(23)30-13-8-14-30/h6-7,9-12,15-17H,4-5,8,13-14,18H2,1-3H3,(H,33,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid has a molecular weight of 473.58 g/mol, XLogP of 4.89, 9 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-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 134587050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).