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

C28H30F4N6O3 — CID 138551527

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138551527) has the molecular formula C28H30F4N6O3 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138551527
• Molecular Formula: C28H30F4N6O3
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.23
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C28H30F4N6O3/c1-17-16-38(7-6-36(17)2)24-14-21(29)18(22-4-3-5-25(34-22)37-8-10-41-11-9-37)12-23(24)35-27(40)19-15-33-26(39)13-20(19)28(30,31)32/h3-5,12-15,17H,6-11,16H2,1-2H3,(H,33,39)(H,35,40)/t17-/m0/s1
• InChIKey: JIAIMNMFSXSUHU-KRWDZBQOSA-N
• XLogP: 3.82
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138551527) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cccc(N4CCOCC4)n3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C.

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

The InChIKey is JIAIMNMFSXSUHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30F4N6O3/c1-17-16-38(7-6-36(17)2)24-14-21(29)18(22-4-3-5-25(34-22)37-8-10-41-11-9-37)12-23(24)35-27(40)19-15-33-26(39)13-20(19)28(30,31)32/h3-5,12-15,17H,6-11,16H2,1-2H3,(H,33,39)(H,35,40)/t17-/m0/s1.

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138551527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).