1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

C17H14ClF3N6O — CID 156716455

IUPAC1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(Cl)nc3c2cnn3-c2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C17H14ClF3N6O/c18-16-24-14(26-6-4-13(28)22-5-7-26)12-9-23-27(15(12)25-16)11-3-1-2-10(8-11)17(19,20)21/h1-3,8-9H,4-7H2,(H,22,28)
InChIKeyYRKKWDLSPMMAHE-UHFFFAOYSA-N
MW410.79 g/mol
LogP2.81
Rot. Bonds2

About 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 156716455) has the molecular formula C17H14ClF3N6O and a molecular weight of 410.79 g/mol. Its IUPAC name is 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID156716455
Molecular FormulaC17H14ClF3N6O
Molecular Weight410.79 g/mol
Exact Mass410.09
IUPAC Name1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(Cl)nc3c2cnn3-c2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C17H14ClF3N6O/c18-16-24-14(26-6-4-13(28)22-5-7-26)12-9-23-27(15(12)25-16)11-3-1-2-10(8-11)17(19,20)21/h1-3,8-9H,4-7H2,(H,22,28)
InChIKeyYRKKWDLSPMMAHE-UHFFFAOYSA-N
XLogP2.81
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide
CID 156716422
(3S)-4-[1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]azetidin-3-yl]-3-methylmorpholine
CID 156716417
3-[[4-(4-methylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]cyclobutan-1-ol
CID 156716452
3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one
CID 163438885
1-[6-[(3-methylsulfonylcyclobutyl)amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-ol
CID 156688623
1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one
CID 170624053
4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46074532
2-[1-[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]propan-2-ol
CID 156688644
2-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 2380587
1-(3-chlorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637443
6-chloro-1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 82460127
4-[4-(1-aminocyclopropyl)piperidin-1-yl]-N-(1-methylsulfonylazetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 156716457

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one (CID 156716455) is 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one is O=C1CCN(c2nc(Cl)nc3c2cnn3-c2cccc(C(F)(F)F)c2)CCN1.
What is the InChIKey of 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is YRKKWDLSPMMAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O/c18-16-24-14(26-6-4-13(28)22-5-7-26)12-9-23-27(15(12)25-16)11-3-1-2-10(8-11)17(19,20)21/h1-3,8-9H,4-7H2,(H,22,28).
What are the key properties of 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one?
1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 410.79 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 156716455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).