6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one

C42H34FN5O — CID 136984209

IUPAC6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4c(cc23)CN([C@H](C)c2ccc(F)cc2)C(=O)N4)ccn1
InChIInChI=1S/C42H34FN5O/c1-28-24-31(22-23-44-28)40-37-25-32-27-47(29(2)30-18-20-36(43)21-19-30)41(49)45-38(32)26-39(37)48(46-40)42(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-26,29H,27H2,1-2H3,(H,45,49)/t29-/m1/s1
InChIKeyCLCVUEFDXSAUNM-GDLZYMKVSA-N
MW643.77 g/mol
LogP9.49
Rot. Bonds7

About 6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one

6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136984209) has the molecular formula C42H34FN5O and a molecular weight of 643.77 g/mol. Its IUPAC name is 6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
PubChem CID136984209
Molecular FormulaC42H34FN5O
Molecular Weight643.77 g/mol
Exact Mass643.27
IUPAC Name6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4c(cc23)CN([C@H](C)c2ccc(F)cc2)C(=O)N4)ccn1
InChIInChI=1S/C42H34FN5O/c1-28-24-31(22-23-44-28)40-37-25-32-27-47(29(2)30-18-20-36(43)21-19-30)41(49)45-38(32)26-39(37)48(46-40)42(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-26,29H,27H2,1-2H3,(H,45,49)/t29-/m1/s1
InChIKeyCLCVUEFDXSAUNM-GDLZYMKVSA-N
XLogP9.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one (CID 136984209) is 6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4c(cc23)CN([C@H](C)c2ccc(F)cc2)C(=O)N4)ccn1.
What is the InChIKey of 6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is CLCVUEFDXSAUNM-GDLZYMKVSA-N. The full InChI is InChI=1S/C42H34FN5O/c1-28-24-31(22-23-44-28)40-37-25-32-27-47(29(2)30-18-20-36(43)21-19-30)41(49)45-38(32)26-39(37)48(46-40)42(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-26,29H,27H2,1-2H3,(H,45,49)/t29-/m1/s1.
What are the key properties of 6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one?
6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 643.77 g/mol, XLogP of 9.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136984209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).