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

C27H26F2N6O — CID 137101382

IUPAC6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(Cc3ccccc3)CC(F)(F)C2)C(=O)N4)ccn1
InChIInChI=1S/C27H26F2N6O/c1-17-9-19(7-8-30-17)25-22-10-20-14-35(26(36)31-23(20)11-24(22)32-33-25)21-12-27(28,29)16-34(15-21)13-18-5-3-2-4-6-18/h2-11,21H,12-16H2,1H3,(H,31,36)(H,32,33)/t21-/m0/s1
InChIKeyUQQSITFWIIQSJF-NRFANRHFSA-N
MW488.54 g/mol
LogP5.19
Rot. Bonds4

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

6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101382) has the molecular formula C27H26F2N6O and a molecular weight of 488.54 g/mol. Its IUPAC name is 6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101382
Molecular FormulaC27H26F2N6O
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(Cc3ccccc3)CC(F)(F)C2)C(=O)N4)ccn1
InChIInChI=1S/C27H26F2N6O/c1-17-9-19(7-8-30-17)25-22-10-20-14-35(26(36)31-23(20)11-24(22)32-33-25)21-12-27(28,29)16-34(15-21)13-18-5-3-2-4-6-18/h2-11,21H,12-16H2,1H3,(H,31,36)(H,32,33)/t21-/m0/s1
InChIKeyUQQSITFWIIQSJF-NRFANRHFSA-N
XLogP5.19
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one with MolForge

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Related Compounds

Ko-947
CID 136653617
1-{1-[(4-{7-phenyl-1H-pyrazolo[3,4-g]quinoxalin-6-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 10289671
(+/-)-N-(1-(6-Bromopyridin-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
CID 11215446
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[1-[1-[(3,5-difluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11411030
N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11467108
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962
1-(1-acetylpiperidin-4-yl)-8-(1H-indazol-4-yl)-3-methylimidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379595
US10300056, Example 10
CID 129072538
6-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453567
US10131663, Example 25
CID 134459023

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101382) is 6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(Cc3ccccc3)CC(F)(F)C2)C(=O)N4)ccn1.
What is the InChIKey of 6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is UQQSITFWIIQSJF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26F2N6O/c1-17-9-19(7-8-30-17)25-22-10-20-14-35(26(36)31-23(20)11-24(22)32-33-25)21-12-27(28,29)16-34(15-21)13-18-5-3-2-4-6-18/h2-11,21H,12-16H2,1H3,(H,31,36)(H,32,33)/t21-/m0/s1.
What are the key properties of 6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 488.54 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).