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

C20H25F2N5O4 — CID 67082129

IUPAC[4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate
SMILESCc1cc(OC(=O)N2CCC(F)(F)CC2)nc2[nH]nc(OC(=O)N3CCC(C)CC3)c12
InChIInChI=1S/C20H25F2N5O4/c1-12-3-7-26(8-4-12)19(29)31-17-15-13(2)11-14(23-16(15)24-25-17)30-18(28)27-9-5-20(21,22)6-10-27/h11-12H,3-10H2,1-2H3,(H,23,24,25)
InChIKeyNAAUAWXYRPZSJL-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.73
Rot. Bonds2

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

[4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate (PubChem CID 67082129) has the molecular formula C20H25F2N5O4 and a molecular weight of 437.45 g/mol. Its IUPAC name is [4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate
PubChem CID67082129
Molecular FormulaC20H25F2N5O4
Molecular Weight437.45 g/mol
Exact Mass437.19
IUPAC Name[4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate
SMILESCc1cc(OC(=O)N2CCC(F)(F)CC2)nc2[nH]nc(OC(=O)N3CCC(C)CC3)c12
InChIInChI=1S/C20H25F2N5O4/c1-12-3-7-26(8-4-12)19(29)31-17-15-13(2)11-14(23-16(15)24-25-17)30-18(28)27-9-5-20(21,22)6-10-27/h11-12H,3-10H2,1-2H3,(H,23,24,25)
InChIKeyNAAUAWXYRPZSJL-UHFFFAOYSA-N
XLogP3.73
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.73
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-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of [4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate (CID 67082129) is [4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for [4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for [4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate is Cc1cc(OC(=O)N2CCC(F)(F)CC2)nc2[nH]nc(OC(=O)N3CCC(C)CC3)c12.
What is the InChIKey of [4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate?
The InChIKey is NAAUAWXYRPZSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O4/c1-12-3-7-26(8-4-12)19(29)31-17-15-13(2)11-14(23-16(15)24-25-17)30-18(28)27-9-5-20(21,22)6-10-27/h11-12H,3-10H2,1-2H3,(H,23,24,25).
What are the key properties of [4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate?
[4-methyl-3-(4-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 3.73, 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-methylpiperidine-1-carbonyl)oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 67082129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).