N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C27H38FN7O4 — CID 156707740

About N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 156707740) has the molecular formula C27H38FN7O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 156707740
• Molecular Formula: C27H38FN7O4
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.30
• IUPAC Name: N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCC(=O)NC(Cc1ccc(NC(=O)CNC(=O)c2ccnn2CC)c(F)c1)C(=O)N1CCC(N(C)C)CC1
• InChI: InChI=1S/C27H38FN7O4/c1-5-24(36)32-22(27(39)34-13-10-19(11-14-34)33(3)4)16-18-7-8-21(20(28)15-18)31-25(37)17-29-26(38)23-9-12-30-35(23)6-2/h7-9,12,15,19,22H,5-6,10-11,13-14,16-17H2,1-4H3,(H,29,38)(H,31,37)(H,32,36)
• InChIKey: RYDOXOBKCOIWLW-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 156707740) is N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCC(=O)NC(Cc1ccc(NC(=O)CNC(=O)c2ccnn2CC)c(F)c1)C(=O)N1CCC(N(C)C)CC1.

What is the InChIKey of N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is RYDOXOBKCOIWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O4/c1-5-24(36)32-22(27(39)34-13-10-19(11-14-34)33(3)4)16-18-7-8-21(20(28)15-18)31-25(37)17-29-26(38)23-9-12-30-35(23)6-2/h7-9,12,15,19,22H,5-6,10-11,13-14,16-17H2,1-4H3,(H,29,38)(H,31,37)(H,32,36).

What are the key properties of N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 1.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 156707740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).