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

C19H22F2N6O3S — CID 121476673

IUPAC3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCN(S(=O)(=O)C(F)F)CC4)c3)n[nH]c2cn1
InChIInChI=1S/C19H22F2N6O3S/c1-12(2)30-17-10-14-15(11-23-17)24-25-18(14)13-3-4-22-16(9-13)26-5-7-27(8-6-26)31(28,29)19(20)21/h3-4,9-12,19H,5-8H2,1-2H3,(H,24,25)
InChIKeyFJHFFFQZALBPIU-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.48
Rot. Bonds6

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

3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine (PubChem CID 121476673) has the molecular formula C19H22F2N6O3S and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
PubChem CID121476673
Molecular FormulaC19H22F2N6O3S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Name3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCN(S(=O)(=O)C(F)F)CC4)c3)n[nH]c2cn1
InChIInChI=1S/C19H22F2N6O3S/c1-12(2)30-17-10-14-15(11-23-17)24-25-18(14)13-3-4-22-16(9-13)26-5-7-27(8-6-26)31(28,29)19(20)21/h3-4,9-12,19H,5-8H2,1-2H3,(H,24,25)
InChIKeyFJHFFFQZALBPIU-UHFFFAOYSA-N
XLogP2.48
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine (CID 121476673) is 3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine is CC(C)Oc1cc2c(-c3ccnc(N4CCN(S(=O)(=O)C(F)F)CC4)c3)n[nH]c2cn1.
What is the InChIKey of 3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is FJHFFFQZALBPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O3S/c1-12(2)30-17-10-14-15(11-23-17)24-25-18(14)13-3-4-22-16(9-13)26-5-7-27(8-6-26)31(28,29)19(20)21/h3-4,9-12,19H,5-8H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine?
3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 452.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 121476673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).