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

C19H22F2N6O2S — CID 139566326

IUPAC3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCN(S(=O)C(F)F)CC4)c3)n[nH]c2cn1
InChIInChI=1S/C19H22F2N6O2S/c1-12(2)29-17-10-14-15(11-23-17)24-25-18(14)13-3-4-22-16(9-13)26-5-7-27(8-6-26)30(28)19(20)21/h3-4,9-12,19H,5-8H2,1-2H3,(H,24,25)
InChIKeyPEKYTPUIEGANDQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.82
Rot. Bonds6

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

3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine (PubChem CID 139566326) has the molecular formula C19H22F2N6O2S and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
PubChem CID139566326
Molecular FormulaC19H22F2N6O2S
Molecular Weight436.49 g/mol
Exact Mass436.15
IUPAC Name3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCN(S(=O)C(F)F)CC4)c3)n[nH]c2cn1
InChIInChI=1S/C19H22F2N6O2S/c1-12(2)29-17-10-14-15(11-23-17)24-25-18(14)13-3-4-22-16(9-13)26-5-7-27(8-6-26)30(28)19(20)21/h3-4,9-12,19H,5-8H2,1-2H3,(H,24,25)
InChIKeyPEKYTPUIEGANDQ-UHFFFAOYSA-N
XLogP2.82
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine (CID 139566326) is 3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine is CC(C)Oc1cc2c(-c3ccnc(N4CCN(S(=O)C(F)F)CC4)c3)n[nH]c2cn1.
What is the InChIKey of 3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is PEKYTPUIEGANDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O2S/c1-12(2)29-17-10-14-15(11-23-17)24-25-18(14)13-3-4-22-16(9-13)26-5-7-27(8-6-26)30(28)19(20)21/h3-4,9-12,19H,5-8H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 436.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(difluoromethylsulfinyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 139566326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).