2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C30H27F2N3O4 — CID 139578596

IUPAC2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cc(OC(F)F)cc2cnn(Cc3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C30H27F2N3O4/c31-29(32)39-24-10-21-16-33-35(17-18-6-8-20(9-7-18)19-4-2-1-3-5-19)26(21)25(11-24)27(36)34-23-14-30(15-23)12-22(13-30)28(37)38/h1-11,16,22-23,29H,12-15,17H2,(H,34,36)(H,37,38)
InChIKeyAZOGUUPPJGISSL-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.73
Rot. Bonds8

About 2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578596) has the molecular formula C30H27F2N3O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID139578596
Molecular FormulaC30H27F2N3O4
Molecular Weight531.56 g/mol
Exact Mass531.20
IUPAC Name2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cc(OC(F)F)cc2cnn(Cc3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C30H27F2N3O4/c31-29(32)39-24-10-21-16-33-35(17-18-6-8-20(9-7-18)19-4-2-1-3-5-19)26(21)25(11-24)27(36)34-23-14-30(15-23)12-22(13-30)28(37)38/h1-11,16,22-23,29H,12-15,17H2,(H,34,36)(H,37,38)
InChIKeyAZOGUUPPJGISSL-UHFFFAOYSA-N
XLogP5.73
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578596) is 2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cc(OC(F)F)cc2cnn(Cc3ccc(-c4ccccc4)cc3)c12.
What is the InChIKey of 2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is AZOGUUPPJGISSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O4/c31-29(32)39-24-10-21-16-33-35(17-18-6-8-20(9-7-18)19-4-2-1-3-5-19)26(21)25(11-24)27(36)34-23-14-30(15-23)12-22(13-30)28(37)38/h1-11,16,22-23,29H,12-15,17H2,(H,34,36)(H,37,38).
What are the key properties of 2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 531.56 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).