N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide

C26H20ClF5N8O2S — CID 155558882

IUPACN-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2cc(C(F)(F)F)[nH]n2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H20ClF5N8O2S/c27-17-4-2-1-3-16(17)23-35-22-24(33-13-34-25(22)40(23)21-12-20(36-37-21)26(30,31)32)39-9-7-14(8-10-39)38-43(41,42)15-5-6-18(28)19(29)11-15/h1-6,11-14,38H,7-10H2,(H,36,37)
InChIKeyRXTSJBHMKUPMBR-UHFFFAOYSA-N
MW639.01 g/mol
LogP5.10
Rot. Bonds6

About N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide

N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 155558882) has the molecular formula C26H20ClF5N8O2S and a molecular weight of 639.01 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
PubChem CID155558882
Molecular FormulaC26H20ClF5N8O2S
Molecular Weight639.01 g/mol
Exact Mass638.10
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2cc(C(F)(F)F)[nH]n2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H20ClF5N8O2S/c27-17-4-2-1-3-16(17)23-35-22-24(33-13-34-25(22)40(23)21-12-20(36-37-21)26(30,31)32)39-9-7-14(8-10-39)38-43(41,42)15-5-6-18(28)19(29)11-15/h1-6,11-14,38H,7-10H2,(H,36,37)
InChIKeyRXTSJBHMKUPMBR-UHFFFAOYSA-N
XLogP5.10
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.01
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (CID 155558882) is N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2cc(C(F)(F)F)[nH]n2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is RXTSJBHMKUPMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF5N8O2S/c27-17-4-2-1-3-16(17)23-35-22-24(33-13-34-25(22)40(23)21-12-20(36-37-21)26(30,31)32)39-9-7-14(8-10-39)38-43(41,42)15-5-6-18(28)19(29)11-15/h1-6,11-14,38H,7-10H2,(H,36,37).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 639.01 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-[5-(trifluoromethyl)-1H-pyrazol-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 155558882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).