3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine

C19H22F2N6OS — CID 139566298

IUPAC3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCN(SC(F)F)CC4)c3)n[nH]c2cn1
InChIInChI=1S/C19H22F2N6OS/c1-12(2)28-17-10-14-15(11-23-17)24-25-18(14)13-3-4-22-16(9-13)26-5-7-27(8-6-26)29-19(20)21/h3-4,9-12,19H,5-8H2,1-2H3,(H,24,25)
InChIKeyOIKVVGGUTRYTJA-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.80
Rot. Bonds6

About 3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine

3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine (PubChem CID 139566298) has the molecular formula C19H22F2N6OS and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
PubChem CID139566298
Molecular FormulaC19H22F2N6OS
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCN(SC(F)F)CC4)c3)n[nH]c2cn1
InChIInChI=1S/C19H22F2N6OS/c1-12(2)28-17-10-14-15(11-23-17)24-25-18(14)13-3-4-22-16(9-13)26-5-7-27(8-6-26)29-19(20)21/h3-4,9-12,19H,5-8H2,1-2H3,(H,24,25)
InChIKeyOIKVVGGUTRYTJA-UHFFFAOYSA-N
XLogP3.80
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylsulfinylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
CID 139566249
3-[2-[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
CID 130279592
5-propan-2-yloxy-3-[2-[4-(pyridin-2-ylmethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 121476670
3-[6-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
CID 123709728
2-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine
CID 123967588
3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
CID 118657118
(6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine
CID 144795289
4-[4-(5-propan-2-yloxy-1H-indazol-3-yl)-2-pyridinyl]piperazin-2-one
CID 90400815
5-propan-2-yloxy-3-[2-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]-4-pyridinyl]-1H-indazole
CID 90400844
3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
CID 90400858
3-(2-pyrrolidin-1-yl-4-pyridinyl)-1H-indazole
CID 85472972
3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-2,3-dihydropyridin-4-yl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
CID 139566297

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine (CID 139566298) is 3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine is CC(C)Oc1cc2c(-c3ccnc(N4CCN(SC(F)F)CC4)c3)n[nH]c2cn1.
What is the InChIKey of 3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is OIKVVGGUTRYTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6OS/c1-12(2)28-17-10-14-15(11-23-17)24-25-18(14)13-3-4-22-16(9-13)26-5-7-27(8-6-26)29-19(20)21/h3-4,9-12,19H,5-8H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 420.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(difluoromethylsulfanyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 139566298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).