6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C21H21F2N5O — CID 137101259

IUPAC6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CCC(F)(F)CC2)C(=O)N4)ccn1
InChIInChI=1S/C21H21F2N5O/c1-12-8-13(4-7-24-12)19-16-9-14-11-28(15-2-5-21(22,23)6-3-15)20(29)25-17(14)10-18(16)26-27-19/h4,7-10,15H,2-3,5-6,11H2,1H3,(H,25,29)(H,26,27)
InChIKeyMBOYXUGKROLSAP-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.86
Rot. Bonds2

About 6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101259) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101259
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CCC(F)(F)CC2)C(=O)N4)ccn1
InChIInChI=1S/C21H21F2N5O/c1-12-8-13(4-7-24-12)19-16-9-14-11-28(15-2-5-21(22,23)6-3-15)20(29)25-17(14)10-18(16)26-27-19/h4,7-10,15H,2-3,5-6,11H2,1H3,(H,25,29)(H,26,27)
InChIKeyMBOYXUGKROLSAP-UHFFFAOYSA-N
XLogP4.86
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101259) is 6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CCC(F)(F)CC2)C(=O)N4)ccn1.
What is the InChIKey of 6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is MBOYXUGKROLSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-12-8-13(4-7-24-12)19-16-9-14-11-28(15-2-5-21(22,23)6-3-15)20(29)25-17(14)10-18(16)26-27-19/h4,7-10,15H,2-3,5-6,11H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 397.43 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).