(2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone

C25H22F2N4O2S — CID 55843686

IUPAC(2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)c2cnn(Cc3cccs3)c2n1
InChIInChI=1S/C25H22F2N4O2S/c1-15-11-19(21-13-28-31(24(21)29-15)14-18-3-2-10-34-18)25(33)30-8-6-16(7-9-30)23(32)20-12-17(26)4-5-22(20)27/h2-5,10-13,16H,6-9,14H2,1H3
InChIKeyAZODRHUOUNTLTG-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.86
Rot. Bonds5

About (2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone

(2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone (PubChem CID 55843686) has the molecular formula C25H22F2N4O2S and a molecular weight of 480.54 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone
PubChem CID55843686
Molecular FormulaC25H22F2N4O2S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name(2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)c2cnn(Cc3cccs3)c2n1
InChIInChI=1S/C25H22F2N4O2S/c1-15-11-19(21-13-28-31(24(21)29-15)14-18-3-2-10-34-18)25(33)30-8-6-16(7-9-30)23(32)20-12-17(26)4-5-22(20)27/h2-5,10-13,16H,6-9,14H2,1H3
InChIKeyAZODRHUOUNTLTG-UHFFFAOYSA-N
XLogP4.86
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone (CID 55843686) is (2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone is Cc1cc(C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)c2cnn(Cc3cccs3)c2n1.
What is the InChIKey of (2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone?
The InChIKey is AZODRHUOUNTLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2S/c1-15-11-19(21-13-28-31(24(21)29-15)14-18-3-2-10-34-18)25(33)30-8-6-16(7-9-30)23(32)20-12-17(26)4-5-22(20)27/h2-5,10-13,16H,6-9,14H2,1H3.
What are the key properties of (2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone?
(2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone has a molecular weight of 480.54 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[1-[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55843686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).