N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide

C26H24ClF5N6O3 — CID 71569346

About N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide

N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide (PubChem CID 71569346) has the molecular formula C26H24ClF5N6O3 and a molecular weight of 598.96 g/mol. Its IUPAC name is N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide
• PubChem CID: 71569346
• Molecular Formula: C26H24ClF5N6O3
• Molecular Weight: 598.96 g/mol
• Exact Mass: 598.15
• IUPAC Name: N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide
• SMILES: O=C(NCc1ccc(C(=O)Nc2ccc(Cl)cc2N2CCN(CCC(F)(F)F)CC2)c(F)c1F)c1c[nH]c(=O)cn1
• InChI: InChI=1S/C26H24ClF5N6O3/c27-16-2-4-18(20(11-16)38-9-7-37(8-10-38)6-5-26(30,31)32)36-24(40)17-3-1-15(22(28)23(17)29)12-35-25(41)19-13-34-21(39)14-33-19/h1-4,11,13-14H,5-10,12H2,(H,34,39)(H,35,41)(H,36,40)
• InChIKey: UDKNWTFQFOSLOZ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.96
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide?

The IUPAC name of N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide (CID 71569346) is N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide.

What is the SMILES notation for N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide?

The canonical SMILES for N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide is O=C(NCc1ccc(C(=O)Nc2ccc(Cl)cc2N2CCN(CCC(F)(F)F)CC2)c(F)c1F)c1c[nH]c(=O)cn1.

What is the InChIKey of N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide?

The InChIKey is UDKNWTFQFOSLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF5N6O3/c27-16-2-4-18(20(11-16)38-9-7-37(8-10-38)6-5-26(30,31)32)36-24(40)17-3-1-15(22(28)23(17)29)12-35-25(41)19-13-34-21(39)14-33-19/h1-4,11,13-14H,5-10,12H2,(H,34,39)(H,35,41)(H,36,40).

What are the key properties of N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide?

N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide has a molecular weight of 598.96 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-6-oxo-1H-pyrazine-3-carboxamide is sourced from PubChem (CID 71569346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).