N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide

C22H18F3N5O2 — CID 16882676

IUPACN-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESCc1nc2c(cnn2-c2ccc(F)cc2)c(=O)n1CCC(=O)NCc1c(F)cccc1F
InChIInChI=1S/C22H18F3N5O2/c1-13-28-21-17(12-27-30(21)15-7-5-14(23)6-8-15)22(32)29(13)10-9-20(31)26-11-16-18(24)3-2-4-19(16)25/h2-8,12H,9-11H2,1H3,(H,26,31)
InChIKeyNWCAUSOCKINAQJ-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.01
Rot. Bonds6

About N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide

N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide (PubChem CID 16882676) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
PubChem CID16882676
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC NameN-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESCc1nc2c(cnn2-c2ccc(F)cc2)c(=O)n1CCC(=O)NCc1c(F)cccc1F
InChIInChI=1S/C22H18F3N5O2/c1-13-28-21-17(12-27-30(21)15-7-5-14(23)6-8-15)22(32)29(13)10-9-20(31)26-11-16-18(24)3-2-4-19(16)25/h2-8,12H,9-11H2,1H3,(H,26,31)
InChIKeyNWCAUSOCKINAQJ-UHFFFAOYSA-N
XLogP3.01
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882556
N-[(2-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882557
3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-phenylpropyl)propanamide
CID 16882574
3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-methylphenyl)propanamide
CID 16882588
N-(2,5-difluorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882629
N-cyclopropyl-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882681
3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16882602
N-(3,4-difluorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882628
N-(3,4-dimethylphenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882635
N-(2,5-dichlorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882626
4-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzamide
CID 16882690
N-(2,5-dimethylphenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882634

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide (CID 16882676) is N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide is Cc1nc2c(cnn2-c2ccc(F)cc2)c(=O)n1CCC(=O)NCc1c(F)cccc1F.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The InChIKey is NWCAUSOCKINAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-13-28-21-17(12-27-30(21)15-7-5-14(23)6-8-15)22(32)29(13)10-9-20(31)26-11-16-18(24)3-2-4-19(16)25/h2-8,12H,9-11H2,1H3,(H,26,31).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide has a molecular weight of 441.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide is sourced from PubChem (CID 16882676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).