4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C20H18F2N6O2S — CID 155535909

IUPAC4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C20H18F2N6O2S/c21-14-7-15(22)9-17(8-14)31(29,30)27-5-2-16(3-6-27)28-11-13(10-26-28)19-18-1-4-23-20(18)25-12-24-19/h1,4,7-12,16H,2-3,5-6H2,(H,23,24,25)
InChIKeyMPXMWISKDHXOIT-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.13
Rot. Bonds4

About 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 155535909) has the molecular formula C20H18F2N6O2S and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID155535909
Molecular FormulaC20H18F2N6O2S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C20H18F2N6O2S/c21-14-7-15(22)9-17(8-14)31(29,30)27-5-2-16(3-6-27)28-11-13(10-26-28)19-18-1-4-23-20(18)25-12-24-19/h1,4,7-12,16H,2-3,5-6H2,(H,23,24,25)
InChIKeyMPXMWISKDHXOIT-UHFFFAOYSA-N
XLogP3.13
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 155535909) is 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is O=S(=O)(c1cc(F)cc(F)c1)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1.
What is the InChIKey of 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is MPXMWISKDHXOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2S/c21-14-7-15(22)9-17(8-14)31(29,30)27-5-2-16(3-6-27)28-11-13(10-26-28)19-18-1-4-23-20(18)25-12-24-19/h1,4,7-12,16H,2-3,5-6H2,(H,23,24,25).
What are the key properties of 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 444.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155535909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).