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WVMWLQLFMDDMPA-UHFFFAOYSA-N

C17H18F3N5O2 — CID 136951090

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-hydroxy-3-(1-pyridin-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccccn3)CC2)N1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)16(27)9-12(26)22-15-13(16)14(23-24-15)10-4-7-25(8-5-10)11-3-1-2-6-21-11/h1-3,6,10,27H,4-5,7-9H2,(H2,22,23,24,26)
InChIKeyWVMWLQLFMDDMPA-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.28
Rot. Bonds2

About WVMWLQLFMDDMPA-UHFFFAOYSA-N

WVMWLQLFMDDMPA-UHFFFAOYSA-N (PubChem CID 136951090) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-hydroxy-3-(1-pyridin-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound NameWVMWLQLFMDDMPA-UHFFFAOYSA-N
PubChem CID136951090
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name4-hydroxy-3-(1-pyridin-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccccn3)CC2)N1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)16(27)9-12(26)22-15-13(16)14(23-24-15)10-4-7-25(8-5-10)11-3-1-2-6-21-11/h1-3,6,10,27H,4-5,7-9H2,(H2,22,23,24,26)
InChIKeyWVMWLQLFMDDMPA-UHFFFAOYSA-N
XLogP2.28
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of WVMWLQLFMDDMPA-UHFFFAOYSA-N?
The IUPAC name of WVMWLQLFMDDMPA-UHFFFAOYSA-N (CID 136951090) is 4-hydroxy-3-(1-pyridin-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for WVMWLQLFMDDMPA-UHFFFAOYSA-N?
The canonical SMILES for WVMWLQLFMDDMPA-UHFFFAOYSA-N is O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccccn3)CC2)N1.
What is the InChIKey of WVMWLQLFMDDMPA-UHFFFAOYSA-N?
The InChIKey is WVMWLQLFMDDMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)16(27)9-12(26)22-15-13(16)14(23-24-15)10-4-7-25(8-5-10)11-3-1-2-6-21-11/h1-3,6,10,27H,4-5,7-9H2,(H2,22,23,24,26).
What are the key properties of WVMWLQLFMDDMPA-UHFFFAOYSA-N?
WVMWLQLFMDDMPA-UHFFFAOYSA-N has a molecular weight of 381.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for WVMWLQLFMDDMPA-UHFFFAOYSA-N is sourced from PubChem (CID 136951090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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