N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C27H26F5N7O3 — CID 138458734

About N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138458734) has the molecular formula C27H26F5N7O3 and a molecular weight of 591.54 g/mol. Its IUPAC name is N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138458734
• Molecular Formula: C27H26F5N7O3
• Molecular Weight: 591.54 g/mol
• Exact Mass: 591.20
• IUPAC Name: N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(C3=CCN(c4ncc(O)cn4)C3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C27H26F5N7O3/c1-14-12-38(6-5-37(14)2)20-8-19(28)22(15-3-4-39(13-15)26-34-9-16(40)10-35-26)23(29)24(20)36-25(42)17-11-33-21(41)7-18(17)27(30,31)32/h3,7-11,14,40H,4-6,12-13H2,1-2H3,(H,33,41)(H,36,42)
• InChIKey: YXDULMBORNYGQA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 117.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138458734) is N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(C3=CCN(c4ncc(O)cn4)C3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C.

What is the InChIKey of N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is YXDULMBORNYGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N7O3/c1-14-12-38(6-5-37(14)2)20-8-19(28)22(15-3-4-39(13-15)26-34-9-16(40)10-35-26)23(29)24(20)36-25(42)17-11-33-21(41)7-18(17)27(30,31)32/h3,7-11,14,40H,4-6,12-13H2,1-2H3,(H,33,41)(H,36,42).

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

N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 591.54 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138458734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).