N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate

C41H36F8N12O5 — CID 161367711

About N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate

N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate (PubChem CID 161367711) has the molecular formula C41H36F8N12O5 and a molecular weight of 928.80 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate
• PubChem CID: 161367711
• Molecular Formula: C41H36F8N12O5
• Molecular Weight: 928.80 g/mol
• Exact Mass: 928.28
• IUPAC Name: N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(-c2nc(Nc3ccc(F)c(C(F)(F)F)c3)nn2CC(=O)NC2CC2)ccn1.O=C(Cn1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc1-c1ccnc(CO)c1)NC1CC1
• InChI: InChI=1S/C21H18F4N6O3.C20H18F4N6O2/c1-34-19(33)16-8-11(6-7-26-16)18-29-20(30-31(18)10-17(32)27-12-2-3-12)28-13-4-5-15(22)14(9-13)21(23,24)25;21-16-4-3-13(8-15(16)20(22,23)24)27-19-28-18(11-5-6-25-14(7-11)10-31)30(29-19)9-17(32)26-12-1-2-12/h4-9,12H,2-3,10H2,1H3,(H,27,32)(H,28,30);3-8,12,31H,1-2,9-10H2,(H,26,32)(H,27,29)
• InChIKey: VQAOQCQOEGYRHO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 215.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.80
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate?

The IUPAC name of N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate (CID 161367711) is N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate.

What is the SMILES notation for N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate?

The canonical SMILES for N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2nc(Nc3ccc(F)c(C(F)(F)F)c3)nn2CC(=O)NC2CC2)ccn1.O=C(Cn1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc1-c1ccnc(CO)c1)NC1CC1.

What is the InChIKey of N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate?

The InChIKey is VQAOQCQOEGYRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O3.C20H18F4N6O2/c1-34-19(33)16-8-11(6-7-26-16)18-29-20(30-31(18)10-17(32)27-12-2-3-12)28-13-4-5-15(22)14(9-13)21(23,24)25;21-16-4-3-13(8-15(16)20(22,23)24)27-19-28-18(11-5-6-25-14(7-11)10-31)30(29-19)9-17(32)26-12-1-2-12/h4-9,12H,2-3,10H2,1H3,(H,27,32)(H,28,30);3-8,12,31H,1-2,9-10H2,(H,26,32)(H,27,29).

What are the key properties of N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate?

N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate has a molecular weight of 928.80 g/mol, XLogP of 6.32, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 161367711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).