2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C29H27F5N6O — CID 139392340

IUPAC2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCn2nc(CN3CCC(F)(F)CC3)c(C)c2C1=O
InChIInChI=1S/C29H27F5N6O/c1-17-13-19(26-35-15-20-14-21(29(32,33)34)4-5-22(20)36-26)3-6-24(17)39-11-12-40-25(27(39)41)18(2)23(37-40)16-38-9-7-28(30,31)8-10-38/h3-6,13-15H,7-12,16H2,1-2H3
InChIKeyFGFZVCNTXPBPFW-UHFFFAOYSA-N
MW570.57 g/mol
LogP6.02
Rot. Bonds4

About 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 139392340) has the molecular formula C29H27F5N6O and a molecular weight of 570.57 g/mol. Its IUPAC name is 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID139392340
Molecular FormulaC29H27F5N6O
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Name2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCn2nc(CN3CCC(F)(F)CC3)c(C)c2C1=O
InChIInChI=1S/C29H27F5N6O/c1-17-13-19(26-35-15-20-14-21(29(32,33)34)4-5-22(20)36-26)3-6-24(17)39-11-12-40-25(27(39)41)18(2)23(37-40)16-38-9-7-28(30,31)8-10-38/h3-6,13-15H,7-12,16H2,1-2H3
InChIKeyFGFZVCNTXPBPFW-UHFFFAOYSA-N
XLogP6.02
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one with MolForge

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Related Compounds

2-(2-hydroxypropan-2-yl)-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 139392116
2-(2-hydroxyethoxy)-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 139392026
5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 139392520
3-[[(2S)-1-hydroxypropan-2-yl]amino]-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 139391974
5-[5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]imidazolidine-2,4-dione
CID 139392218
3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 139407963
7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
CID 139392351
N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide
CID 139408379
2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline
CID 137425224
tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate
CID 139392292
5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one
CID 150786824
1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid
CID 139392260

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 139392340) is 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCn2nc(CN3CCC(F)(F)CC3)c(C)c2C1=O.
What is the InChIKey of 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is FGFZVCNTXPBPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N6O/c1-17-13-19(26-35-15-20-14-21(29(32,33)34)4-5-22(20)36-26)3-6-24(17)39-11-12-40-25(27(39)41)18(2)23(37-40)16-38-9-7-28(30,31)8-10-38/h3-6,13-15H,7-12,16H2,1-2H3.
What are the key properties of 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 570.57 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 139392340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).