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

C30H33F4N5O4 — CID 164607884

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

N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607884) has the molecular formula C30H33F4N5O4 and a molecular weight of 603.62 g/mol. Its IUPAC name is N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 164607884
• Molecular Formula: C30H33F4N5O4
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.25
• IUPAC Name: N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C30H33F4N5O4/c1-17-15-39(16-18(2)38(17)3)26-12-24(31)21(19-4-5-28(36-13-19)43-20-6-8-42-9-7-20)10-25(26)37-29(41)22-14-35-27(40)11-23(22)30(32,33)34/h4-5,10-14,17-18,20,22H,6-9,15-16H2,1-3H3,(H,37,41)/t17-,18+,22?
• InChIKey: FJWRMNJFFPEZRI-VSOVRNOCSA-N
• XLogP: 4.63
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607884) is N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.

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

The InChIKey is FJWRMNJFFPEZRI-VSOVRNOCSA-N. The full InChI is InChI=1S/C30H33F4N5O4/c1-17-15-39(16-18(2)38(17)3)26-12-24(31)21(19-4-5-28(36-13-19)43-20-6-8-42-9-7-20)10-25(26)37-29(41)22-14-35-27(40)11-23(22)30(32,33)34/h4-5,10-14,17-18,20,22H,6-9,15-16H2,1-3H3,(H,37,41)/t17-,18+,22?.

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

N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 603.62 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).