methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate

C24H31Cl2FN6O2 — CID 58830428

IUPACmethyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)nc1N
InChIInChI=1S/C24H31Cl2FN6O2/c1-14-12-33(23-21(26)29-20(22(28)30-23)24(34)35-3)15(2)11-32(14)18-6-8-31(9-7-18)13-16-4-5-17(25)10-19(16)27/h4-5,10,14-15,18H,6-9,11-13H2,1-3H3,(H2,28,30)/t14-,15+/m0/s1
InChIKeySIJIOQJOPFDAOI-LSDHHAIUSA-N
MW525.46 g/mol
LogP3.85
Rot. Bonds5

About methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 58830428) has the molecular formula C24H31Cl2FN6O2 and a molecular weight of 525.46 g/mol. Its IUPAC name is methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID58830428
Molecular FormulaC24H31Cl2FN6O2
Molecular Weight525.46 g/mol
Exact Mass524.19
IUPAC Namemethyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)nc1N
InChIInChI=1S/C24H31Cl2FN6O2/c1-14-12-33(23-21(26)29-20(22(28)30-23)24(34)35-3)15(2)11-32(14)18-6-8-31(9-7-18)13-16-4-5-17(25)10-19(16)27/h4-5,10,14-15,18H,6-9,11-13H2,1-3H3,(H2,28,30)/t14-,15+/m0/s1
InChIKeySIJIOQJOPFDAOI-LSDHHAIUSA-N
XLogP3.85
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate (CID 58830428) is methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1nc(Cl)c(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)nc1N.
What is the InChIKey of methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is SIJIOQJOPFDAOI-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H31Cl2FN6O2/c1-14-12-33(23-21(26)29-20(22(28)30-23)24(34)35-3)15(2)11-32(14)18-6-8-31(9-7-18)13-16-4-5-17(25)10-19(16)27/h4-5,10,14-15,18H,6-9,11-13H2,1-3H3,(H2,28,30)/t14-,15+/m0/s1.
What are the key properties of methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 525.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-chloro-5-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 58830428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).