N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

C27H31F3N8O2 — CID 171362339

About N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 171362339) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
• PubChem CID: 171362339
• Molecular Formula: C27H31F3N8O2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.25
• IUPAC Name: N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
• SMILES: CNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(C3=CCOCC3)c2C(F)(F)F)CCN1C
• InChI: InChI=1S/C27H31F3N8O2/c1-31-15-20-17-37(12-11-36(20)2)25-22(4-3-21(24(25)27(28,29)30)18-7-13-40-14-8-18)34-26(39)23-6-10-38(35-23)19-5-9-32-33-16-19/h3-7,9-10,16,20,31H,8,11-15,17H2,1-2H3,(H,34,39)/t20-/m0/s1
• InChIKey: OLQPKFXPYZHLDO-FQEVSTJZSA-N
• XLogP: 3.08
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?

The IUPAC name of N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 171362339) is N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is CNC[C@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(C3=CCOCC3)c2C(F)(F)F)CCN1C.

What is the InChIKey of N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?

The InChIKey is OLQPKFXPYZHLDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-31-15-20-17-37(12-11-36(20)2)25-22(4-3-21(24(25)27(28,29)30)18-7-13-40-14-8-18)34-26(39)23-6-10-38(35-23)19-5-9-32-33-16-19/h3-7,9-10,16,20,31H,8,11-15,17H2,1-2H3,(H,34,39)/t20-/m0/s1.

What are the key properties of N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?

N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,6-dihydro-2H-pyran-4-yl)-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 171362339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).