7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine

C26H26Cl2N6O2S — CID 69208451

IUPAC7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine
SMILESCc1nc(N2C[C@@H]3C[C@H]2CN3S(=O)(=O)C(C)C)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C26H26Cl2N6O2S/c1-15(2)37(35,36)33-14-19-12-20(33)13-32(19)26-30-16(3)29-25-23(17-8-10-18(27)11-9-17)24(31-34(25)26)21-6-4-5-7-22(21)28/h4-11,15,19-20H,12-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyHYWLAHNFSRYSCO-PMACEKPBSA-N
MW557.51 g/mol
LogP5.07
Rot. Bonds5

About 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine

7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine (PubChem CID 69208451) has the molecular formula C26H26Cl2N6O2S and a molecular weight of 557.51 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine.

Molecular Properties

Compound Name7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine
PubChem CID69208451
Molecular FormulaC26H26Cl2N6O2S
Molecular Weight557.51 g/mol
Exact Mass556.12
IUPAC Name7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine
SMILESCc1nc(N2C[C@@H]3C[C@H]2CN3S(=O)(=O)C(C)C)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C26H26Cl2N6O2S/c1-15(2)37(35,36)33-14-19-12-20(33)13-32(19)26-30-16(3)29-25-23(17-8-10-18(27)11-9-17)24(31-34(25)26)21-6-4-5-7-22(21)28/h4-11,15,19-20H,12-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyHYWLAHNFSRYSCO-PMACEKPBSA-N
XLogP5.07
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine?
The IUPAC name of 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine (CID 69208451) is 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine.
What is the SMILES notation for 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine?
The canonical SMILES for 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine is Cc1nc(N2C[C@@H]3C[C@H]2CN3S(=O)(=O)C(C)C)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine?
The InChIKey is HYWLAHNFSRYSCO-PMACEKPBSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2S/c1-15(2)37(35,36)33-14-19-12-20(33)13-32(19)26-30-16(3)29-25-23(17-8-10-18(27)11-9-17)24(31-34(25)26)21-6-4-5-7-22(21)28/h4-11,15,19-20H,12-14H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine?
7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine has a molecular weight of 557.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methyl-4-[(1S,4S)-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazolo[1,5-a][1,3,5]triazine is sourced from PubChem (CID 69208451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).