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

C31H29F2N3O4 — CID 139578478

IUPAC2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
SMILESO=C(O)CC1CC2(C1)CC(NC(=O)c1cc(OC(F)F)cc3cnn(Cc4ccc(-c5ccccc5)cc4)c13)C2
InChIInChI=1S/C31H29F2N3O4/c32-30(33)40-25-11-23-17-34-36(18-19-6-8-22(9-7-19)21-4-2-1-3-5-21)28(23)26(12-25)29(39)35-24-15-31(16-24)13-20(14-31)10-27(37)38/h1-9,11-12,17,20,24,30H,10,13-16,18H2,(H,35,39)(H,37,38)
InChIKeyFNIZJPNTKLUJIN-UHFFFAOYSA-N
MW545.59 g/mol
LogP6.12
Rot. Bonds9

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

2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid (PubChem CID 139578478) has the molecular formula C31H29F2N3O4 and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
PubChem CID139578478
Molecular FormulaC31H29F2N3O4
Molecular Weight545.59 g/mol
Exact Mass545.21
IUPAC Name2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
SMILESO=C(O)CC1CC2(C1)CC(NC(=O)c1cc(OC(F)F)cc3cnn(Cc4ccc(-c5ccccc5)cc4)c13)C2
InChIInChI=1S/C31H29F2N3O4/c32-30(33)40-25-11-23-17-34-36(18-19-6-8-22(9-7-19)21-4-2-1-3-5-21)28(23)26(12-25)29(39)35-24-15-31(16-24)13-20(14-31)10-27(37)38/h1-9,11-12,17,20,24,30H,10,13-16,18H2,(H,35,39)(H,37,38)
InChIKeyFNIZJPNTKLUJIN-UHFFFAOYSA-N
XLogP6.12
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The IUPAC name of 2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid (CID 139578478) is 2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid is O=C(O)CC1CC2(C1)CC(NC(=O)c1cc(OC(F)F)cc3cnn(Cc4ccc(-c5ccccc5)cc4)c13)C2.
What is the InChIKey of 2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The InChIKey is FNIZJPNTKLUJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O4/c32-30(33)40-25-11-23-17-34-36(18-19-6-8-22(9-7-19)21-4-2-1-3-5-21)28(23)26(12-25)29(39)35-24-15-31(16-24)13-20(14-31)10-27(37)38/h1-9,11-12,17,20,24,30H,10,13-16,18H2,(H,35,39)(H,37,38).
What are the key properties of 2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 545.59 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 139578478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).