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NPYFGWOGMZHZRB-UHFFFAOYSA-N

C23H18F4N6O3 — CID 142581018

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

IUPACN-[[5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methyl-3-pyridinyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(CNC(=O)c4cc(OC(F)(F)F)ccc4F)c3)ccc2n1
InChIInChI=1S/C23H18F4N6O3/c1-12-14(9-29-22(35)17-8-16(3-4-18(17)24)36-23(25,26)27)7-15(10-28-12)19-5-6-21-31-20(30-13(2)34)11-33(21)32-19/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyNPYFGWOGMZHZRB-UHFFFAOYSA-N
MW502.43 g/mol
LogP4.03
Rot. Bonds6

About NPYFGWOGMZHZRB-UHFFFAOYSA-N

NPYFGWOGMZHZRB-UHFFFAOYSA-N (PubChem CID 142581018) has the molecular formula C23H18F4N6O3 and a molecular weight of 502.43 g/mol. Its IUPAC name is N-[[5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methyl-3-pyridinyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameNPYFGWOGMZHZRB-UHFFFAOYSA-N
PubChem CID142581018
Molecular FormulaC23H18F4N6O3
Molecular Weight502.43 g/mol
Exact Mass502.14
IUPAC NameN-[[5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methyl-3-pyridinyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(CNC(=O)c4cc(OC(F)(F)F)ccc4F)c3)ccc2n1
InChIInChI=1S/C23H18F4N6O3/c1-12-14(9-29-22(35)17-8-16(3-4-18(17)24)36-23(25,26)27)7-15(10-28-12)19-5-6-21-31-20(30-13(2)34)11-33(21)32-19/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyNPYFGWOGMZHZRB-UHFFFAOYSA-N
XLogP4.03
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of NPYFGWOGMZHZRB-UHFFFAOYSA-N?
The IUPAC name of NPYFGWOGMZHZRB-UHFFFAOYSA-N (CID 142581018) is N-[[5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methyl-3-pyridinyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for NPYFGWOGMZHZRB-UHFFFAOYSA-N?
The canonical SMILES for NPYFGWOGMZHZRB-UHFFFAOYSA-N is CC(=O)Nc1cn2nc(-c3cnc(C)c(CNC(=O)c4cc(OC(F)(F)F)ccc4F)c3)ccc2n1.
What is the InChIKey of NPYFGWOGMZHZRB-UHFFFAOYSA-N?
The InChIKey is NPYFGWOGMZHZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O3/c1-12-14(9-29-22(35)17-8-16(3-4-18(17)24)36-23(25,26)27)7-15(10-28-12)19-5-6-21-31-20(30-13(2)34)11-33(21)32-19/h3-8,10-11H,9H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of NPYFGWOGMZHZRB-UHFFFAOYSA-N?
NPYFGWOGMZHZRB-UHFFFAOYSA-N has a molecular weight of 502.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for NPYFGWOGMZHZRB-UHFFFAOYSA-N is sourced from PubChem (CID 142581018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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