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

C42H36F3N5O — CID 122588846

IUPAC(5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccc3c(c2)c(-c2ccnc(C4(C(F)(F)F)CC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2
InChIInChI=1S/C42H36F3N5O/c43-42(44,45)40(19-20-40)36-26-29(18-23-47-36)37-34-27-33(49-25-22-39(38(49)51)21-24-46-28-39)16-17-35(34)50(48-37)41(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-18,23,26-27,46H,19-22,24-25,28H2/t39-/m0/s1
InChIKeyGKHNUGVWAIWQSD-KDXMTYKHSA-N
MW683.78 g/mol
LogP8.25
Rot. Bonds7

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

(5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 122588846) has the molecular formula C42H36F3N5O and a molecular weight of 683.78 g/mol. Its IUPAC name is (5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID122588846
Molecular FormulaC42H36F3N5O
Molecular Weight683.78 g/mol
Exact Mass683.29
IUPAC Name(5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccc3c(c2)c(-c2ccnc(C4(C(F)(F)F)CC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2
InChIInChI=1S/C42H36F3N5O/c43-42(44,45)40(19-20-40)36-26-29(18-23-47-36)37-34-27-33(49-25-22-39(38(49)51)21-24-46-28-39)16-17-35(34)50(48-37)41(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-18,23,26-27,46H,19-22,24-25,28H2/t39-/m0/s1
InChIKeyGKHNUGVWAIWQSD-KDXMTYKHSA-N
XLogP8.25
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 58.25
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-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 122588846) is (5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-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-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(c2ccc3c(c2)c(-c2ccnc(C4(C(F)(F)F)CC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2.
What is the InChIKey of (5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is GKHNUGVWAIWQSD-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H36F3N5O/c43-42(44,45)40(19-20-40)36-26-29(18-23-47-36)37-34-27-33(49-25-22-39(38(49)51)21-24-46-28-39)16-17-35(34)50(48-37)41(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-18,23,26-27,46H,19-22,24-25,28H2/t39-/m0/s1.
What are the key properties of (5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 683.78 g/mol, XLogP of 8.25, 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-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 122588846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).