1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane

C43H44F2N12O2 — CID 170968055

IUPAC1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane
SMILESC=CCCc1cc(C)c(-c2cc3cnc(NC(=O)C4CC4(F)F)cc3n3ncnc23)cn1.CC.CCC(O)c1cc(C)c(-c2cc3cnc(N)cc3n3ncnc23)cn1
InChIInChI=1S/C23H20F2N6O.C18H18N6O.C2H6/c1-3-4-5-15-6-13(2)17(11-26-15)16-7-14-10-27-20(30-22(32)18-9-23(18,24)25)8-19(14)31-21(16)28-12-29-31;1-3-16(25)14-4-10(2)13(8-20-14)12-5-11-7-21-17(19)6-15(11)24-18(12)22-9-23-24;1-2/h3,6-8,10-12,18H,1,4-5,9H2,2H3,(H,27,30,32);4-9,16,25H,3H2,1-2H3,(H2,19,21);1-2H3
InChIKeyIZCIZOKWPSLUKT-UHFFFAOYSA-N
MW798.90 g/mol
LogP8.06
Rot. Bonds9

About 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane

1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane (PubChem CID 170968055) has the molecular formula C43H44F2N12O2 and a molecular weight of 798.90 g/mol. Its IUPAC name is 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane.

Molecular Properties

Compound Name1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane
PubChem CID170968055
Molecular FormulaC43H44F2N12O2
Molecular Weight798.90 g/mol
Exact Mass798.37
IUPAC Name1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane
SMILESC=CCCc1cc(C)c(-c2cc3cnc(NC(=O)C4CC4(F)F)cc3n3ncnc23)cn1.CC.CCC(O)c1cc(C)c(-c2cc3cnc(N)cc3n3ncnc23)cn1
InChIInChI=1S/C23H20F2N6O.C18H18N6O.C2H6/c1-3-4-5-15-6-13(2)17(11-26-15)16-7-14-10-27-20(30-22(32)18-9-23(18,24)25)8-19(14)31-21(16)28-12-29-31;1-3-16(25)14-4-10(2)13(8-20-14)12-5-11-7-21-17(19)6-15(11)24-18(12)22-9-23-24;1-2/h3,6-8,10-12,18H,1,4-5,9H2,2H3,(H,27,30,32);4-9,16,25H,3H2,1-2H3,(H2,19,21);1-2H3
InChIKeyIZCIZOKWPSLUKT-UHFFFAOYSA-N
XLogP8.06
TPSA187.29 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.90
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane?
The IUPAC name of 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane (CID 170968055) is 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane.
What is the SMILES notation for 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane?
The canonical SMILES for 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane is C=CCCc1cc(C)c(-c2cc3cnc(NC(=O)C4CC4(F)F)cc3n3ncnc23)cn1.CC.CCC(O)c1cc(C)c(-c2cc3cnc(N)cc3n3ncnc23)cn1.
What is the InChIKey of 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane?
The InChIKey is IZCIZOKWPSLUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O.C18H18N6O.C2H6/c1-3-4-5-15-6-13(2)17(11-26-15)16-7-14-10-27-20(30-22(32)18-9-23(18,24)25)8-19(14)31-21(16)28-12-29-31;1-3-16(25)14-4-10(2)13(8-20-14)12-5-11-7-21-17(19)6-15(11)24-18(12)22-9-23-24;1-2/h3,6-8,10-12,18H,1,4-5,9H2,2H3,(H,27,30,32);4-9,16,25H,3H2,1-2H3,(H2,19,21);1-2H3.
What are the key properties of 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane?
1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane has a molecular weight of 798.90 g/mol, XLogP of 8.06, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(8-amino-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl)-4-methyl-2-pyridinyl]propan-1-ol;N-[4-(6-but-3-enyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane is sourced from PubChem (CID 170968055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).