VLGPXFUZIBSEIC-UHFFFAOYSA-N

C20H14ClF3N4O2 — CID 118335504

IUPACN-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cncc(Cl)c12
InChIInChI=1S/C20H14ClF3N4O2/c1-11-14(6-7-30-11)19(29)26-18-17-15(21)8-25-9-16(17)28(27-18)10-12-2-4-13(5-3-12)20(22,23)24/h2-9H,10H2,1H3,(H,26,27,29)
InChIKeyVLGPXFUZIBSEIC-UHFFFAOYSA-N
MW434.81 g/mol
LogP5.31
Rot. Bonds4

About VLGPXFUZIBSEIC-UHFFFAOYSA-N

VLGPXFUZIBSEIC-UHFFFAOYSA-N (PubChem CID 118335504) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameVLGPXFUZIBSEIC-UHFFFAOYSA-N
PubChem CID118335504
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC NameN-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cncc(Cl)c12
InChIInChI=1S/C20H14ClF3N4O2/c1-11-14(6-7-30-11)19(29)26-18-17-15(21)8-25-9-16(17)28(27-18)10-12-2-4-13(5-3-12)20(22,23)24/h2-9H,10H2,1H3,(H,26,27,29)
InChIKeyVLGPXFUZIBSEIC-UHFFFAOYSA-N
XLogP5.31
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.81
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of VLGPXFUZIBSEIC-UHFFFAOYSA-N?
The IUPAC name of VLGPXFUZIBSEIC-UHFFFAOYSA-N (CID 118335504) is N-[4-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-3-yl]-2-methylfuran-3-carboxamide.
What is the SMILES notation for VLGPXFUZIBSEIC-UHFFFAOYSA-N?
The canonical SMILES for VLGPXFUZIBSEIC-UHFFFAOYSA-N is Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cncc(Cl)c12.
What is the InChIKey of VLGPXFUZIBSEIC-UHFFFAOYSA-N?
The InChIKey is VLGPXFUZIBSEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c1-11-14(6-7-30-11)19(29)26-18-17-15(21)8-25-9-16(17)28(27-18)10-12-2-4-13(5-3-12)20(22,23)24/h2-9H,10H2,1H3,(H,26,27,29).
What are the key properties of VLGPXFUZIBSEIC-UHFFFAOYSA-N?
VLGPXFUZIBSEIC-UHFFFAOYSA-N has a molecular weight of 434.81 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for VLGPXFUZIBSEIC-UHFFFAOYSA-N is sourced from PubChem (CID 118335504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).