6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane

C32H33F7N8O2 — CID 144668065

IUPAC6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane
SMILESCC.CNC(Cc1cc(F)cc(F)c1)c1ncc(N)cc1-c1ccc2n[nH]c(=O)n2c1C.O=CCn1nc(C(F)(F)F)c2c1C(F)(F)CC2
InChIInChI=1S/C21H20F2N6O.C9H7F5N2O.C2H6/c1-11-16(3-4-19-27-28-21(30)29(11)19)17-9-15(24)10-26-20(17)18(25-2)7-12-5-13(22)8-14(23)6-12;10-8(11)2-1-5-6(9(12,13)14)15-16(3-4-17)7(5)8;1-2/h3-6,8-10,18,25H,7,24H2,1-2H3,(H,28,30);4H,1-3H2;1-2H3
InChIKeyQCUZJRPLQJLHIX-UHFFFAOYSA-N
MW694.66 g/mol
LogP5.92
Rot. Bonds7

About 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane

6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane (PubChem CID 144668065) has the molecular formula C32H33F7N8O2 and a molecular weight of 694.66 g/mol. Its IUPAC name is 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane.

Molecular Properties

Compound Name6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane
PubChem CID144668065
Molecular FormulaC32H33F7N8O2
Molecular Weight694.66 g/mol
Exact Mass694.26
IUPAC Name6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane
SMILESCC.CNC(Cc1cc(F)cc(F)c1)c1ncc(N)cc1-c1ccc2n[nH]c(=O)n2c1C.O=CCn1nc(C(F)(F)F)c2c1C(F)(F)CC2
InChIInChI=1S/C21H20F2N6O.C9H7F5N2O.C2H6/c1-11-16(3-4-19-27-28-21(30)29(11)19)17-9-15(24)10-26-20(17)18(25-2)7-12-5-13(22)8-14(23)6-12;10-8(11)2-1-5-6(9(12,13)14)15-16(3-4-17)7(5)8;1-2/h3-6,8-10,18,25H,7,24H2,1-2H3,(H,28,30);4H,1-3H2;1-2H3
InChIKeyQCUZJRPLQJLHIX-UHFFFAOYSA-N
XLogP5.92
TPSA135.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.66
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane?
The IUPAC name of 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane (CID 144668065) is 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane.
What is the SMILES notation for 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane?
The canonical SMILES for 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane is CC.CNC(Cc1cc(F)cc(F)c1)c1ncc(N)cc1-c1ccc2n[nH]c(=O)n2c1C.O=CCn1nc(C(F)(F)F)c2c1C(F)(F)CC2.
What is the InChIKey of 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane?
The InChIKey is QCUZJRPLQJLHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O.C9H7F5N2O.C2H6/c1-11-16(3-4-19-27-28-21(30)29(11)19)17-9-15(24)10-26-20(17)18(25-2)7-12-5-13(22)8-14(23)6-12;10-8(11)2-1-5-6(9(12,13)14)15-16(3-4-17)7(5)8;1-2/h3-6,8-10,18,25H,7,24H2,1-2H3,(H,28,30);4H,1-3H2;1-2H3.
What are the key properties of 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane?
6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane has a molecular weight of 694.66 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetaldehyde;ethane is sourced from PubChem (CID 144668065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).