[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate

C19H19F3N6O4 — CID 142684558

IUPAC[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate
SMILESCc1cc(OC(=O)N2C=CN=CC2)nc2[nH]nc(OC(=O)N3CCC(C(F)(F)F)CC3)c12
InChIInChI=1S/C19H19F3N6O4/c1-11-10-13(31-17(29)28-8-4-23-5-9-28)24-15-14(11)16(26-25-15)32-18(30)27-6-2-12(3-7-27)19(20,21)22/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,24,25,26)
InChIKeyBBZKNGYNWOARGS-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.40
Rot. Bonds2

About [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate

[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate (PubChem CID 142684558) has the molecular formula C19H19F3N6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Name[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate
PubChem CID142684558
Molecular FormulaC19H19F3N6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Name[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate
SMILESCc1cc(OC(=O)N2C=CN=CC2)nc2[nH]nc(OC(=O)N3CCC(C(F)(F)F)CC3)c12
InChIInChI=1S/C19H19F3N6O4/c1-11-10-13(31-17(29)28-8-4-23-5-9-28)24-15-14(11)16(26-25-15)32-18(30)27-6-2-12(3-7-27)19(20,21)22/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,24,25,26)
InChIKeyBBZKNGYNWOARGS-UHFFFAOYSA-N
XLogP3.40
TPSA113.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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] 2H-pyrazine-1-carboxylate?
The IUPAC name of [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate (CID 142684558) is [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-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] 2H-pyrazine-1-carboxylate?
The canonical SMILES for [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate is Cc1cc(OC(=O)N2C=CN=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] 2H-pyrazine-1-carboxylate?
The InChIKey is BBZKNGYNWOARGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O4/c1-11-10-13(31-17(29)28-8-4-23-5-9-28)24-15-14(11)16(26-25-15)32-18(30)27-6-2-12(3-7-27)19(20,21)22/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,24,25,26).
What are the key properties of [4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate?
[4-methyl-3-[4-(trifluoromethyl)piperidine-1-carbonyl]oxy-1H-pyrazolo[5,4-b]pyridin-6-yl] 2H-pyrazine-1-carboxylate has a molecular weight of 452.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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] 2H-pyrazine-1-carboxylate is sourced from PubChem (CID 142684558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).