2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate

C23H22Cl2FN5O2 — CID 143313654

IUPAC2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(Cl)OC(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C23H22Cl2FN5O2/c1-23(2,25)33-22(32)31-11-9-30(10-12-31)19-14-28-20(15-3-5-16(26)6-4-15)21(29-19)17-7-8-27-13-18(17)24/h3-8,13-14H,9-12H2,1-2H3
InChIKeyDXNSPCNLWHHCTD-UHFFFAOYSA-N
MW490.37 g/mol
LogP5.23
Rot. Bonds4

About 2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate

2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 143313654) has the molecular formula C23H22Cl2FN5O2 and a molecular weight of 490.37 g/mol. Its IUPAC name is 2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID143313654
Molecular FormulaC23H22Cl2FN5O2
Molecular Weight490.37 g/mol
Exact Mass489.11
IUPAC Name2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(Cl)OC(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C23H22Cl2FN5O2/c1-23(2,25)33-22(32)31-11-9-30(10-12-31)19-14-28-20(15-3-5-16(26)6-4-15)21(29-19)17-7-8-27-13-18(17)24/h3-8,13-14H,9-12H2,1-2H3
InChIKeyDXNSPCNLWHHCTD-UHFFFAOYSA-N
XLogP5.23
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 143313654) is 2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(Cl)OC(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of 2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is DXNSPCNLWHHCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN5O2/c1-23(2,25)33-22(32)31-11-9-30(10-12-31)19-14-28-20(15-3-5-16(26)6-4-15)21(29-19)17-7-8-27-13-18(17)24/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 490.37 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 143313654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).