N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

C32H32FN7O4 — CID 170379271

About N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 170379271) has the molecular formula C32H32FN7O4 and a molecular weight of 597.65 g/mol. Its IUPAC name is N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 170379271
• Molecular Formula: C32H32FN7O4
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.25
• IUPAC Name: N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: Cc1cc(NC(=O)c2nn(C)c(=O)n(-c3ccc(F)cc3)c2=O)ccc1Oc1ccnc(N)c1C#CCC1CCN(C)CC1
• InChI: InChI=1S/C32H32FN7O4/c1-20-19-23(36-30(41)28-31(42)40(32(43)39(3)37-28)24-10-7-22(33)8-11-24)9-12-26(20)44-27-13-16-35-29(34)25(27)6-4-5-21-14-17-38(2)18-15-21/h7-13,16,19,21H,5,14-15,17-18H2,1-3H3,(H2,34,35)(H,36,41)
• InChIKey: UVLRFMYKQIBUMZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 137.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 170379271) is N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1cc(NC(=O)c2nn(C)c(=O)n(-c3ccc(F)cc3)c2=O)ccc1Oc1ccnc(N)c1C#CCC1CCN(C)CC1.

What is the InChIKey of N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is UVLRFMYKQIBUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O4/c1-20-19-23(36-30(41)28-31(42)40(32(43)39(3)37-28)24-10-7-22(33)8-11-24)9-12-26(20)44-27-13-16-35-29(34)25(27)6-4-5-21-14-17-38(2)18-15-21/h7-13,16,19,21H,5,14-15,17-18H2,1-3H3,(H2,34,35)(H,36,41).

What are the key properties of N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 597.65 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-[3-(1-methylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-methylphenyl]-4-(4-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 170379271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).