5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide

C24H32ClFN6O — CID 58830254

IUPAC5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1cnc(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)cn1
InChIInChI=1S/C24H32ClFN6O/c1-16-14-32(23-12-28-22(11-29-23)24(33)27-3)17(2)13-31(16)20-6-8-30(9-7-20)15-18-4-5-19(25)10-21(18)26/h4-5,10-12,16-17,20H,6-9,13-15H2,1-3H3,(H,27,33)/t16-,17+/m0/s1
InChIKeyUMPMTRSOXWIWSG-DLBZAZTESA-N
MW475.01 g/mol
LogP3.19
Rot. Bonds5

About 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide

5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide (PubChem CID 58830254) has the molecular formula C24H32ClFN6O and a molecular weight of 475.01 g/mol. Its IUPAC name is 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
PubChem CID58830254
Molecular FormulaC24H32ClFN6O
Molecular Weight475.01 g/mol
Exact Mass474.23
IUPAC Name5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1cnc(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)cn1
InChIInChI=1S/C24H32ClFN6O/c1-16-14-32(23-12-28-22(11-29-23)24(33)27-3)17(2)13-31(16)20-6-8-30(9-7-20)15-18-4-5-19(25)10-21(18)26/h4-5,10-12,16-17,20H,6-9,13-15H2,1-3H3,(H,27,33)/t16-,17+/m0/s1
InChIKeyUMPMTRSOXWIWSG-DLBZAZTESA-N
XLogP3.19
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide (CID 58830254) is 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide is CNC(=O)c1cnc(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)cn1.
What is the InChIKey of 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
The InChIKey is UMPMTRSOXWIWSG-DLBZAZTESA-N. The full InChI is InChI=1S/C24H32ClFN6O/c1-16-14-32(23-12-28-22(11-29-23)24(33)27-3)17(2)13-31(16)20-6-8-30(9-7-20)15-18-4-5-19(25)10-21(18)26/h4-5,10-12,16-17,20H,6-9,13-15H2,1-3H3,(H,27,33)/t16-,17+/m0/s1.
What are the key properties of 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide?
5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide has a molecular weight of 475.01 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 58830254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).