N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C27H30F4N6O2 — CID 164607905

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

N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607905) has the molecular formula C27H30F4N6O2 and a molecular weight of 546.57 g/mol. Its IUPAC name is N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 164607905
• Molecular Formula: C27H30F4N6O2
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(N(C)C)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C27H30F4N6O2/c1-15-13-37(14-16(2)36(15)5)23-10-21(28)18(17-6-7-24(32-11-17)35(3)4)8-22(23)34-26(39)19-12-33-25(38)9-20(19)27(29,30)31/h6-12,15-16,19H,13-14H2,1-5H3,(H,34,39)/t15-,16+,19?
• InChIKey: DSUWQOQEUZCXTA-MCPYQZEQSA-N
• XLogP: 4.14
• TPSA: 81.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607905) is N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N(C)C)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.

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

The InChIKey is DSUWQOQEUZCXTA-MCPYQZEQSA-N. The full InChI is InChI=1S/C27H30F4N6O2/c1-15-13-37(14-16(2)36(15)5)23-10-21(28)18(17-6-7-24(32-11-17)35(3)4)8-22(23)34-26(39)19-12-33-25(38)9-20(19)27(29,30)31/h6-12,15-16,19H,13-14H2,1-5H3,(H,34,39)/t15-,16+,19?.

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

N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 546.57 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).