1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one

C29H31F6N5O — CID 155284135

IUPAC1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one
SMILESCc1cccc(F)c1N1CCC(N2C(=O)N(Cc3ccccc3C(F)(F)F)c3cnn(CC(C)(F)F)c3C2C)CC1
InChIInChI=1S/C29H31F6N5O/c1-18-7-6-10-23(30)25(18)37-13-11-21(12-14-37)40-19(2)26-24(15-36-39(26)17-28(3,31)32)38(27(40)41)16-20-8-4-5-9-22(20)29(33,34)35/h4-10,15,19,21H,11-14,16-17H2,1-3H3
InChIKeyJSCMARDXNHHBGN-UHFFFAOYSA-N
MW579.59 g/mol
LogP7.18
Rot. Bonds6

About 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one

1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one (PubChem CID 155284135) has the molecular formula C29H31F6N5O and a molecular weight of 579.59 g/mol. Its IUPAC name is 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one
PubChem CID155284135
Molecular FormulaC29H31F6N5O
Molecular Weight579.59 g/mol
Exact Mass579.24
IUPAC Name1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one
SMILESCc1cccc(F)c1N1CCC(N2C(=O)N(Cc3ccccc3C(F)(F)F)c3cnn(CC(C)(F)F)c3C2C)CC1
InChIInChI=1S/C29H31F6N5O/c1-18-7-6-10-23(30)25(18)37-13-11-21(12-14-37)40-19(2)26-24(15-36-39(26)17-28(3,31)32)38(27(40)41)16-20-8-4-5-9-22(20)29(33,34)35/h4-10,15,19,21H,11-14,16-17H2,1-3H3
InChIKeyJSCMARDXNHHBGN-UHFFFAOYSA-N
XLogP7.18
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one with MolForge

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Related Compounds

6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-1-(2-fluoro-2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one
CID 142620080
6-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydropyrazolo[4,5-d]pyrimidin-5-one
CID 166058328
2-ethyl-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
CID 142620062
(4R)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-4-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 142620128
2-(cyclopropylmethyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
CID 142620288
(4S)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2,4-dimethyl-7-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620054
(4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 150396276
(4S)-2-cyclopropyl-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-4-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620194
2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620285
2-[2-[cyclopropyl(methyl)amino]ethyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620217
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-fluoropropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 155284099
2-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]propanenitrile
CID 142620135

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one?
The IUPAC name of 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one (CID 155284135) is 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one?
The canonical SMILES for 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one is Cc1cccc(F)c1N1CCC(N2C(=O)N(Cc3ccccc3C(F)(F)F)c3cnn(CC(C)(F)F)c3C2C)CC1.
What is the InChIKey of 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one?
The InChIKey is JSCMARDXNHHBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N5O/c1-18-7-6-10-23(30)25(18)37-13-11-21(12-14-37)40-19(2)26-24(15-36-39(26)17-28(3,31)32)38(27(40)41)16-20-8-4-5-9-22(20)29(33,34)35/h4-10,15,19,21H,11-14,16-17H2,1-3H3.
What are the key properties of 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one?
1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one has a molecular weight of 579.59 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 155284135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).