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

C24H31Cl2FN6O2 — CID 11997553

IUPACmethyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H31Cl2FN6O2/c1-3-17-14-32(23-21(26)29-20(22(28)30-23)24(34)35-2)10-11-33(17)18-6-8-31(9-7-18)13-15-4-5-16(25)12-19(15)27/h4-5,12,17-18H,3,6-11,13-14H2,1-2H3,(H2,28,30)/t17-/m0/s1
InChIKeyPEDJKYAHLIMZHK-KRWDZBQOSA-N
MW525.46 g/mol
LogP3.86
Rot. Bonds6

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

methyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 11997553) has the molecular formula C24H31Cl2FN6O2 and a molecular weight of 525.46 g/mol. Its IUPAC name is methyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID11997553
Molecular FormulaC24H31Cl2FN6O2
Molecular Weight525.46 g/mol
Exact Mass524.19
IUPAC Namemethyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H31Cl2FN6O2/c1-3-17-14-32(23-21(26)29-20(22(28)30-23)24(34)35-2)10-11-33(17)18-6-8-31(9-7-18)13-15-4-5-16(25)12-19(15)27/h4-5,12,17-18H,3,6-11,13-14H2,1-2H3,(H2,28,30)/t17-/m0/s1
InChIKeyPEDJKYAHLIMZHK-KRWDZBQOSA-N
XLogP3.86
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate (CID 11997553) is methyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate is CC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of methyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is PEDJKYAHLIMZHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31Cl2FN6O2/c1-3-17-14-32(23-21(26)29-20(22(28)30-23)24(34)35-2)10-11-33(17)18-6-8-31(9-7-18)13-15-4-5-16(25)12-19(15)27/h4-5,12,17-18H,3,6-11,13-14H2,1-2H3,(H2,28,30)/t17-/m0/s1.
What are the key properties of methyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 525.46 g/mol, XLogP of 3.86, 6 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-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 11997553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).