2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid

C41H35F2N5O3 — CID 122588705

IUPAC2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid
SMILESCC(F)(F)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CCC5(CCN(C(=O)O)C5)C4=O)cc23)ccn1
InChIInChI=1S/C41H35F2N5O3/c1-39(42,43)35-25-28(19-22-44-35)36-33-26-32(47-24-21-40(37(47)49)20-23-46(27-40)38(50)51)17-18-34(33)48(45-36)41(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-19,22,25-26H,20-21,23-24,27H2,1H3,(H,50,51)
InChIKeyBJYJQGDPDRZZDU-UHFFFAOYSA-N
MW683.76 g/mol
LogP8.16
Rot. Bonds7

About 2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid

2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid (PubChem CID 122588705) has the molecular formula C41H35F2N5O3 and a molecular weight of 683.76 g/mol. Its IUPAC name is 2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid
PubChem CID122588705
Molecular FormulaC41H35F2N5O3
Molecular Weight683.76 g/mol
Exact Mass683.27
IUPAC Name2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid
SMILESCC(F)(F)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CCC5(CCN(C(=O)O)C5)C4=O)cc23)ccn1
InChIInChI=1S/C41H35F2N5O3/c1-39(42,43)35-25-28(19-22-44-35)36-33-26-32(47-24-21-40(37(47)49)20-23-46(27-40)38(50)51)17-18-34(33)48(45-36)41(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-19,22,25-26H,20-21,23-24,27H2,1H3,(H,50,51)
InChIKeyBJYJQGDPDRZZDU-UHFFFAOYSA-N
XLogP8.16
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.76
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid?
The IUPAC name of 2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid (CID 122588705) is 2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid?
The canonical SMILES for 2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid is CC(F)(F)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CCC5(CCN(C(=O)O)C5)C4=O)cc23)ccn1.
What is the InChIKey of 2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid?
The InChIKey is BJYJQGDPDRZZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F2N5O3/c1-39(42,43)35-25-28(19-22-44-35)36-33-26-32(47-24-21-40(37(47)49)20-23-46(27-40)38(50)51)17-18-34(33)48(45-36)41(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-19,22,25-26H,20-21,23-24,27H2,1H3,(H,50,51).
What are the key properties of 2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid?
2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid has a molecular weight of 683.76 g/mol, XLogP of 8.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid is sourced from PubChem (CID 122588705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).