N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide

C27H30F4N8O3 — CID 164607870

About N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide (PubChem CID 164607870) has the molecular formula C27H30F4N8O3 and a molecular weight of 590.58 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide
• PubChem CID: 164607870
• Molecular Formula: C27H30F4N8O3
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.24
• IUPAC Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2N=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C27H30F4N8O3/c1-15-13-39(14-16(2)37(15)3)22-10-20(28)18(17-11-32-26(33-12-17)38-4-6-42-7-5-38)8-21(22)34-25(41)24-19(27(29,30)31)9-23(40)35-36-24/h8-12,15-16,24H,4-7,13-14H2,1-3H3,(H,34,41)/t15-,16+,24?
• InChIKey: WSNNPNNJYDAKDQ-LZFXEFOOSA-N
• XLogP: 3.44
• TPSA: 115.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide?

The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide (CID 164607870) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide?

The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2N=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide?

The InChIKey is WSNNPNNJYDAKDQ-LZFXEFOOSA-N. The full InChI is InChI=1S/C27H30F4N8O3/c1-15-13-39(14-16(2)37(15)3)22-10-20(28)18(17-11-32-26(33-12-17)38-4-6-42-7-5-38)8-21(22)34-25(41)24-19(27(29,30)31)9-23(40)35-36-24/h8-12,15-16,24H,4-7,13-14H2,1-3H3,(H,34,41)/t15-,16+,24?.

What are the key properties of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide?

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide has a molecular weight of 590.58 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide is sourced from PubChem (CID 164607870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).