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

C31H35F4N5O3 — CID 138578674

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

N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138578674) has the molecular formula C31H35F4N5O3 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138578674
• Molecular Formula: C31H35F4N5O3
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.27
• IUPAC Name: N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@@H](C)N1C
• InChI: InChI=1S/C31H35F4N5O3/c1-19-16-40(17-20(2)38(19)3)28-7-5-22(23-12-21(4-6-26(23)32)18-39-8-10-43-11-9-39)13-27(28)37-30(42)24-15-36-29(41)14-25(24)31(33,34)35/h4-7,12-15,19-20H,8-11,16-18H2,1-3H3,(H,36,41)(H,37,42)/t19-,20-/m1/s1
• InChIKey: XOODMKHLHHLZMP-WOJBJXKFSA-N
• XLogP: 4.81
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138578674) is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@@H](C)N1C.

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

The InChIKey is XOODMKHLHHLZMP-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H35F4N5O3/c1-19-16-40(17-20(2)38(19)3)28-7-5-22(23-12-21(4-6-26(23)32)18-39-8-10-43-11-9-39)13-27(28)37-30(42)24-15-36-29(41)14-25(24)31(33,34)35/h4-7,12-15,19-20H,8-11,16-18H2,1-3H3,(H,36,41)(H,37,42)/t19-,20-/m1/s1.

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

N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138578674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).