3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine

C19H23ClF2N6O2S — CID 162571659

IUPAC3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine
SMILESCC(C)CS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2c(n1)N(Cc1ccccc1Cl)NN2
InChIInChI=1S/C19H23ClF2N6O2S/c1-12(2)10-31(29,30)18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12,25-26H,7-11H2,1-2H3
InChIKeyJYZSLVWRACVODI-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.26
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine

3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine (PubChem CID 162571659) has the molecular formula C19H23ClF2N6O2S and a molecular weight of 472.95 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine
PubChem CID162571659
Molecular FormulaC19H23ClF2N6O2S
Molecular Weight472.95 g/mol
Exact Mass472.13
IUPAC Name3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine
SMILESCC(C)CS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2c(n1)N(Cc1ccccc1Cl)NN2
InChIInChI=1S/C19H23ClF2N6O2S/c1-12(2)10-31(29,30)18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12,25-26H,7-11H2,1-2H3
InChIKeyJYZSLVWRACVODI-UHFFFAOYSA-N
XLogP3.26
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine 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-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-ylsulfonylpyrimidin-5-amine
CID 144802519
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123435529
4-[(2-chlorophenyl)methyl-(dimethylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-propan-2-yloxypyrimidin-5-amine
CID 144802563
4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-1-ium-4,5-diamine
CID 163911114
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
CID 144802580
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidine
CID 138602906
1-[5-amino-4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-1-ium-2-yl]sulfanylpropan-2-ol
CID 144802567
4-[(2-chlorophenyl)methyl-(methylamino)amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-N-(oxetan-3-yl)pyrimidine-2,5-diamine
CID 147423998
5-tert-butyl-3-[(2-chloro-3-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558827
[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 163357971
5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71576496
1-(2-chlorophenyl)-N-(2-methylpropyl)methanesulfonamide
CID 17257571

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine (CID 162571659) is 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine is CC(C)CS(=O)(=O)c1nc(N2CCC(F)(F)C2)c2c(n1)N(Cc1ccccc1Cl)NN2.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine?
The InChIKey is JYZSLVWRACVODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N6O2S/c1-12(2)10-31(29,30)18-23-16(27-8-7-19(21,22)11-27)15-17(24-18)28(26-25-15)9-13-5-3-4-6-14(13)20/h3-6,12,25-26H,7-11H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine?
3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine has a molecular weight of 472.95 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-5-(2-methylpropylsulfonyl)-1,2-dihydrotriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 162571659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).