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

C21H23F6N5O4 — CID 87261367

IUPAC[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCc1cc(OC(=O)N2CCC(C(F)(F)F)CC2)nc2[nH]nc(OC(=O)N3CCC(C(F)(F)F)CC3)c12
InChIInChI=1S/C21H23F6N5O4/c1-11-10-14(35-18(33)31-6-2-12(3-7-31)20(22,23)24)28-16-15(11)17(30-29-16)36-19(34)32-8-4-13(5-9-32)21(25,26)27/h10,12-13H,2-9H2,1H3,(H,28,29,30)
InChIKeyXZOSIXFMIQZQLH-UHFFFAOYSA-N
MW523.43 g/mol
LogP4.81
Rot. Bonds2

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

[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 87261367) has the molecular formula C21H23F6N5O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID87261367
Molecular FormulaC21H23F6N5O4
Molecular Weight523.43 g/mol
Exact Mass523.17
IUPAC Name[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCc1cc(OC(=O)N2CCC(C(F)(F)F)CC2)nc2[nH]nc(OC(=O)N3CCC(C(F)(F)F)CC3)c12
InChIInChI=1S/C21H23F6N5O4/c1-11-10-14(35-18(33)31-6-2-12(3-7-31)20(22,23)24)28-16-15(11)17(30-29-16)36-19(34)32-8-4-13(5-9-32)21(25,26)27/h10,12-13H,2-9H2,1H3,(H,28,29,30)
InChIKeyXZOSIXFMIQZQLH-UHFFFAOYSA-N
XLogP4.81
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate (CID 87261367) is [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate is Cc1cc(OC(=O)N2CCC(C(F)(F)F)CC2)nc2[nH]nc(OC(=O)N3CCC(C(F)(F)F)CC3)c12.
What is the InChIKey of [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is XZOSIXFMIQZQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N5O4/c1-11-10-14(35-18(33)31-6-2-12(3-7-31)20(22,23)24)28-16-15(11)17(30-29-16)36-19(34)32-8-4-13(5-9-32)21(25,26)27/h10,12-13H,2-9H2,1H3,(H,28,29,30).
What are the key properties of [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate?
[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 523.43 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 87261367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).