methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate

C23H21Cl3FN3O4 — CID 146426086

IUPACmethyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C(C(=O)Nc3ncc(Cl)cc3F)N(Cc3ccc(Cl)cc3)C(=O)CCl)(C1)C2
InChIInChI=1S/C23H21Cl3FN3O4/c1-34-21(33)23-10-22(11-23,12-23)18(20(32)29-19-16(27)6-15(26)8-28-19)30(17(31)7-24)9-13-2-4-14(25)5-3-13/h2-6,8,18H,7,9-12H2,1H3,(H,28,29,32)
InChIKeyPQUJBDHAPXULON-UHFFFAOYSA-N
MW528.80 g/mol
LogP4.45
Rot. Bonds8

About methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 146426086) has the molecular formula C23H21Cl3FN3O4 and a molecular weight of 528.80 g/mol. Its IUPAC name is methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID146426086
Molecular FormulaC23H21Cl3FN3O4
Molecular Weight528.80 g/mol
Exact Mass527.06
IUPAC Namemethyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C(C(=O)Nc3ncc(Cl)cc3F)N(Cc3ccc(Cl)cc3)C(=O)CCl)(C1)C2
InChIInChI=1S/C23H21Cl3FN3O4/c1-34-21(33)23-10-22(11-23,12-23)18(20(32)29-19-16(27)6-15(26)8-28-19)30(17(31)7-24)9-13-2-4-14(25)5-3-13/h2-6,8,18H,7,9-12H2,1H3,(H,28,29,32)
InChIKeyPQUJBDHAPXULON-UHFFFAOYSA-N
XLogP4.45
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 146426086) is methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(C(C(=O)Nc3ncc(Cl)cc3F)N(Cc3ccc(Cl)cc3)C(=O)CCl)(C1)C2.
What is the InChIKey of methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is PQUJBDHAPXULON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3FN3O4/c1-34-21(33)23-10-22(11-23,12-23)18(20(32)29-19-16(27)6-15(26)8-28-19)30(17(31)7-24)9-13-2-4-14(25)5-3-13/h2-6,8,18H,7,9-12H2,1H3,(H,28,29,32).
What are the key properties of methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 528.80 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 146426086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).