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

C38H32FN5O — CID 135237034

IUPAC(5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccc3c(c2)c(-c2ccncc2F)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2
InChIInChI=1S/C38H32FN5O/c39-33-25-40-21-18-31(33)35-32-24-30(43-23-20-37(36(43)45)19-22-41-26-37)16-17-34(32)44(42-35)38(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-18,21,24-25,41H,19-20,22-23,26H2/t37-/m0/s1
InChIKeyAXGWUORZPFIINY-QNGWXLTQSA-N
MW593.71 g/mol
LogP6.79
Rot. Bonds6

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

(5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 135237034) has the molecular formula C38H32FN5O and a molecular weight of 593.71 g/mol. Its IUPAC name is (5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID135237034
Molecular FormulaC38H32FN5O
Molecular Weight593.71 g/mol
Exact Mass593.26
IUPAC Name(5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccc3c(c2)c(-c2ccncc2F)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2
InChIInChI=1S/C38H32FN5O/c39-33-25-40-21-18-31(33)35-32-24-30(43-23-20-37(36(43)45)19-22-41-26-37)16-17-34(32)44(42-35)38(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-18,21,24-25,41H,19-20,22-23,26H2/t37-/m0/s1
InChIKeyAXGWUORZPFIINY-QNGWXLTQSA-N
XLogP6.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 56.79
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-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 135237034) is (5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(c2ccc3c(c2)c(-c2ccncc2F)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2.
What is the InChIKey of (5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is AXGWUORZPFIINY-QNGWXLTQSA-N. The full InChI is InChI=1S/C38H32FN5O/c39-33-25-40-21-18-31(33)35-32-24-30(43-23-20-37(36(43)45)19-22-41-26-37)16-17-34(32)44(42-35)38(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-18,21,24-25,41H,19-20,22-23,26H2/t37-/m0/s1.
What are the key properties of (5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 593.71 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(3-fluoro-4-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 135237034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).