(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C40H35F2N5O — CID 122588773

IUPAC(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(F)(F)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCNC5)C4=O)cc23)ccn1
InChIInChI=1S/C40H35F2N5O/c1-38(41,42)35-25-28(19-22-44-35)36-33-26-32(46-24-21-39(37(46)48)20-23-43-27-39)17-18-34(33)47(45-36)40(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-19,22,25-26,43H,20-21,23-24,27H2,1H3/t39-/m0/s1
InChIKeyYWOFIJSQEGSGNS-KDXMTYKHSA-N
MW639.75 g/mol
LogP7.77
Rot. Bonds7

About (5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 122588773) has the molecular formula C40H35F2N5O and a molecular weight of 639.75 g/mol. Its IUPAC name is (5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID122588773
Molecular FormulaC40H35F2N5O
Molecular Weight639.75 g/mol
Exact Mass639.28
IUPAC Name(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(F)(F)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCNC5)C4=O)cc23)ccn1
InChIInChI=1S/C40H35F2N5O/c1-38(41,42)35-25-28(19-22-44-35)36-33-26-32(46-24-21-39(37(46)48)20-23-43-27-39)17-18-34(33)47(45-36)40(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-19,22,25-26,43H,20-21,23-24,27H2,1H3/t39-/m0/s1
InChIKeyYWOFIJSQEGSGNS-KDXMTYKHSA-N
XLogP7.77
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 57.77
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 (5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 122588773) is (5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(F)(F)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCNC5)C4=O)cc23)ccn1.
What is the InChIKey of (5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is YWOFIJSQEGSGNS-KDXMTYKHSA-N. The full InChI is InChI=1S/C40H35F2N5O/c1-38(41,42)35-25-28(19-22-44-35)36-33-26-32(46-24-21-39(37(46)48)20-23-43-27-39)17-18-34(33)47(45-36)40(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-19,22,25-26,43H,20-21,23-24,27H2,1H3/t39-/m0/s1.
What are the key properties of (5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 639.75 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 122588773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).