1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile

C22H17F5N6O2S — CID 162753199

IUPAC1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1c2cc(C3(C#N)CC3)ccc2nn1-c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C22H17F5N6O2S/c1-2-36(34,35)19-15-8-14(20(11-28)5-6-20)3-4-16(15)31-33(19)18-7-13-9-30-32(17(13)10-29-18)12-21(23,24)22(25,26)27/h3-4,7-10H,2,5-6,12H2,1H3
InChIKeyATPKEGJJTPNXFB-UHFFFAOYSA-N
MW524.48 g/mol
LogP4.32
Rot. Bonds6

About 1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile

1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 162753199) has the molecular formula C22H17F5N6O2S and a molecular weight of 524.48 g/mol. Its IUPAC name is 1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID162753199
Molecular FormulaC22H17F5N6O2S
Molecular Weight524.48 g/mol
Exact Mass524.11
IUPAC Name1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1c2cc(C3(C#N)CC3)ccc2nn1-c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C22H17F5N6O2S/c1-2-36(34,35)19-15-8-14(20(11-28)5-6-20)3-4-16(15)31-33(19)18-7-13-9-30-32(17(13)10-29-18)12-21(23,24)22(25,26)27/h3-4,7-10H,2,5-6,12H2,1H3
InChIKeyATPKEGJJTPNXFB-UHFFFAOYSA-N
XLogP4.32
TPSA106.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile (CID 162753199) is 1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1c2cc(C3(C#N)CC3)ccc2nn1-c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1.
What is the InChIKey of 1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is ATPKEGJJTPNXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N6O2S/c1-2-36(34,35)19-15-8-14(20(11-28)5-6-20)3-4-16(15)31-33(19)18-7-13-9-30-32(17(13)10-29-18)12-21(23,24)22(25,26)27/h3-4,7-10H,2,5-6,12H2,1H3.
What are the key properties of 1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile?
1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 524.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]indazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 162753199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).