2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid

C32H30F2N2O4 — CID 147235425

IUPAC2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
SMILESO=C(O)CC1CC2(C1)CC(CC(=O)c1cc(OC(F)F)cc3cnn(Cc4ccc(-c5ccccc5)cc4)c13)C2
InChIInChI=1S/C32H30F2N2O4/c33-31(34)40-26-12-25-18-35-36(19-20-6-8-24(9-7-20)23-4-2-1-3-5-23)30(25)27(13-26)28(37)10-21-14-32(15-21)16-22(17-32)11-29(38)39/h1-9,12-13,18,21-22,31H,10-11,14-17,19H2,(H,38,39)
InChIKeyCJSKNIOGCGFGCI-UHFFFAOYSA-N
MW544.60 g/mol
LogP7.21
Rot. Bonds10

About 2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid

2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid (PubChem CID 147235425) has the molecular formula C32H30F2N2O4 and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
PubChem CID147235425
Molecular FormulaC32H30F2N2O4
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
SMILESO=C(O)CC1CC2(C1)CC(CC(=O)c1cc(OC(F)F)cc3cnn(Cc4ccc(-c5ccccc5)cc4)c13)C2
InChIInChI=1S/C32H30F2N2O4/c33-31(34)40-26-12-25-18-35-36(19-20-6-8-24(9-7-20)23-4-2-1-3-5-23)30(25)27(13-26)28(37)10-21-14-32(15-21)16-22(17-32)11-29(38)39/h1-9,12-13,18,21-22,31H,10-11,14-17,19H2,(H,38,39)
InChIKeyCJSKNIOGCGFGCI-UHFFFAOYSA-N
XLogP7.21
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid?
The IUPAC name of 2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid (CID 147235425) is 2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid is O=C(O)CC1CC2(C1)CC(CC(=O)c1cc(OC(F)F)cc3cnn(Cc4ccc(-c5ccccc5)cc4)c13)C2.
What is the InChIKey of 2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid?
The InChIKey is CJSKNIOGCGFGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N2O4/c33-31(34)40-26-12-25-18-35-36(19-20-6-8-24(9-7-20)23-4-2-1-3-5-23)30(25)27(13-26)28(37)10-21-14-32(15-21)16-22(17-32)11-29(38)39/h1-9,12-13,18,21-22,31H,10-11,14-17,19H2,(H,38,39).
What are the key properties of 2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid?
2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid has a molecular weight of 544.60 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid is sourced from PubChem (CID 147235425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).