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

C39H33F2N5O — CID 122588838

IUPAC2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccc3c(c2)c(-c2ccnc(C(F)F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC12CCNC2
InChIInChI=1S/C39H33F2N5O/c40-36(41)33-24-27(18-21-43-33)35-32-25-31(45-23-20-38(37(45)47)19-22-42-26-38)16-17-34(32)46(44-35)39(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-18,21,24-25,36,42H,19-20,22-23,26H2
InChIKeyYXJJKHPGHUXXAA-UHFFFAOYSA-N
MW625.72 g/mol
LogP7.59
Rot. Bonds7

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

2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 122588838) has the molecular formula C39H33F2N5O and a molecular weight of 625.72 g/mol. Its IUPAC name is 2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID122588838
Molecular FormulaC39H33F2N5O
Molecular Weight625.72 g/mol
Exact Mass625.27
IUPAC Name2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccc3c(c2)c(-c2ccnc(C(F)F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC12CCNC2
InChIInChI=1S/C39H33F2N5O/c40-36(41)33-24-27(18-21-43-33)35-32-25-31(45-23-20-38(37(45)47)19-22-42-26-38)16-17-34(32)46(44-35)39(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-18,21,24-25,36,42H,19-20,22-23,26H2
InChIKeyYXJJKHPGHUXXAA-UHFFFAOYSA-N
XLogP7.59
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 57.59
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-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 122588838) is 2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(c2ccc3c(c2)c(-c2ccnc(C(F)F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC12CCNC2.
What is the InChIKey of 2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is YXJJKHPGHUXXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F2N5O/c40-36(41)33-24-27(18-21-43-33)35-32-25-31(45-23-20-38(37(45)47)19-22-42-26-38)16-17-34(32)46(44-35)39(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-18,21,24-25,36,42H,19-20,22-23,26H2.
What are the key properties of 2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 625.72 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(difluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 122588838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).