[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone

C20H23F3N6O2 — CID 92631784

IUPAC[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(C(C)C)c1C(=O)N1CCC(c2cc(C(F)(F)F)c3c(N)[nH]nc3n2)CC1
InChIInChI=1S/C20H23F3N6O2/c1-9(2)16-14(10(3)31-28-16)19(30)29-6-4-11(5-7-29)13-8-12(20(21,22)23)15-17(24)26-27-18(15)25-13/h8-9,11H,4-7H2,1-3H3,(H3,24,25,26,27)
InChIKeyJHWCAUGUWMTFNY-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.00
Rot. Bonds3

About [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone

[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone (PubChem CID 92631784) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
PubChem CID92631784
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(C(C)C)c1C(=O)N1CCC(c2cc(C(F)(F)F)c3c(N)[nH]nc3n2)CC1
InChIInChI=1S/C20H23F3N6O2/c1-9(2)16-14(10(3)31-28-16)19(30)29-6-4-11(5-7-29)13-8-12(20(21,22)23)15-17(24)26-27-18(15)25-13/h8-9,11H,4-7H2,1-3H3,(H3,24,25,26,27)
InChIKeyJHWCAUGUWMTFNY-UHFFFAOYSA-N
XLogP4.00
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone (CID 92631784) is [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone is Cc1onc(C(C)C)c1C(=O)N1CCC(c2cc(C(F)(F)F)c3c(N)[nH]nc3n2)CC1.
What is the InChIKey of [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
The InChIKey is JHWCAUGUWMTFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-9(2)16-14(10(3)31-28-16)19(30)29-6-4-11(5-7-29)13-8-12(20(21,22)23)15-17(24)26-27-18(15)25-13/h8-9,11H,4-7H2,1-3H3,(H3,24,25,26,27).
What are the key properties of [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone?
[4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone has a molecular weight of 436.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 92631784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).