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

C28H29F4N7O2 — CID 138541853

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

N-[5-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138541853) has the molecular formula C28H29F4N7O2 and a molecular weight of 571.58 g/mol. Its IUPAC name is N-[5-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138541853
• Molecular Formula: C28H29F4N7O2
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.23
• IUPAC Name: N-[5-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(-c3cnc(N(C)C)c(C#N)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
• InChI: InChI=1S/C28H29F4N7O2/c1-15-13-39(14-16(2)38(15)5)24-9-22(29)19(18-6-17(10-33)26(35-11-18)37(3)4)7-23(24)36-27(41)20-12-34-25(40)8-21(20)28(30,31)32/h6-9,11-12,15-16H,13-14H2,1-5H3,(H,34,40)(H,36,41)
• InChIKey: BKESNHWUAMWCBS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 108.36 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	571.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138541853) is N-[5-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3cnc(N(C)C)c(C#N)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.

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

The InChIKey is BKESNHWUAMWCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O2/c1-15-13-39(14-16(2)38(15)5)24-9-22(29)19(18-6-17(10-33)26(35-11-18)37(3)4)7-23(24)36-27(41)20-12-34-25(40)8-21(20)28(30,31)32/h6-9,11-12,15-16H,13-14H2,1-5H3,(H,34,40)(H,36,41).

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

N-[5-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 571.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138541853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).