[4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate

C21H26F3N5O4 — CID 67082175

IUPAC[4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate
SMILESCc1cc(OC(=O)N2CCC(C(F)(F)F)CC2)nc2[nH]nc(OC(=O)N3CCC(C)CC3)c12
InChIInChI=1S/C21H26F3N5O4/c1-12-3-7-28(8-4-12)20(31)33-18-16-13(2)11-15(25-17(16)26-27-18)32-19(30)29-9-5-14(6-10-29)21(22,23)24/h11-12,14H,3-10H2,1-2H3,(H,25,26,27)
InChIKeyMXLYSKZWTWRRLZ-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.27
Rot. Bonds2

About [4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate

[4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate (PubChem CID 67082175) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is [4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate
PubChem CID67082175
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name[4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate
SMILESCc1cc(OC(=O)N2CCC(C(F)(F)F)CC2)nc2[nH]nc(OC(=O)N3CCC(C)CC3)c12
InChIInChI=1S/C21H26F3N5O4/c1-12-3-7-28(8-4-12)20(31)33-18-16-13(2)11-15(25-17(16)26-27-18)32-19(30)29-9-5-14(6-10-29)21(22,23)24/h11-12,14H,3-10H2,1-2H3,(H,25,26,27)
InChIKeyMXLYSKZWTWRRLZ-UHFFFAOYSA-N
XLogP4.27
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate?
The IUPAC name of [4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate (CID 67082175) is [4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate.
What is the SMILES notation for [4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate?
The canonical SMILES for [4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate is Cc1cc(OC(=O)N2CCC(C(F)(F)F)CC2)nc2[nH]nc(OC(=O)N3CCC(C)CC3)c12.
What is the InChIKey of [4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate?
The InChIKey is MXLYSKZWTWRRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O4/c1-12-3-7-28(8-4-12)20(31)33-18-16-13(2)11-15(25-17(16)26-27-18)32-19(30)29-9-5-14(6-10-29)21(22,23)24/h11-12,14H,3-10H2,1-2H3,(H,25,26,27).
What are the key properties of [4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate?
[4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate has a molecular weight of 469.46 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-6-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-3-yl] 4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 67082175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).