5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

C20H20F4N6O3 — CID 174228177

IUPAC5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCc1[nH]cnc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1OC(C)C(F)(F)F
InChIInChI=1S/C20H20F4N6O3/c1-10-17(26-9-25-10)27-18(31)12-7-13(21)14(8-15(12)33-11(2)20(22,23)24)30-19(32)29-6-4-3-5-16(29)28-30/h7-9,11H,3-6H2,1-2H3,(H,25,26)(H,27,31)
InChIKeyVXUUTJGHEICEEI-UHFFFAOYSA-N
MW468.41 g/mol
LogP3.12
Rot. Bonds5

About 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 174228177) has the molecular formula C20H20F4N6O3 and a molecular weight of 468.41 g/mol. Its IUPAC name is 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

Compound Name5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
PubChem CID174228177
Molecular FormulaC20H20F4N6O3
Molecular Weight468.41 g/mol
Exact Mass468.15
IUPAC Name5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCc1[nH]cnc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1OC(C)C(F)(F)F
InChIInChI=1S/C20H20F4N6O3/c1-10-17(26-9-25-10)27-18(31)12-7-13(21)14(8-15(12)33-11(2)20(22,23)24)30-19(32)29-6-4-3-5-16(29)28-30/h7-9,11H,3-6H2,1-2H3,(H,25,26)(H,27,31)
InChIKeyVXUUTJGHEICEEI-UHFFFAOYSA-N
XLogP3.12
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The IUPAC name of 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 174228177) is 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.
What is the SMILES notation for 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The canonical SMILES for 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is Cc1[nH]cnc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1OC(C)C(F)(F)F.
What is the InChIKey of 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The InChIKey is VXUUTJGHEICEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O3/c1-10-17(26-9-25-10)27-18(31)12-7-13(21)14(8-15(12)33-11(2)20(22,23)24)30-19(32)29-6-4-3-5-16(29)28-30/h7-9,11H,3-6H2,1-2H3,(H,25,26)(H,27,31).
What are the key properties of 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 468.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(5-methyl-1H-imidazol-4-yl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 174228177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).