methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate

C29H21F5N4O2 — CID 139747248

IUPACmethyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc(C(C)C)c(C(N=[N+]=[N-])c2ccc(F)c(F)c2F)c1-c1ccc(F)cc1
InChIInChI=1S/C29H21F5N4O2/c1-14(2)26-22(28(37-38-35)19-12-13-20(32)25(34)24(19)33)21(15-4-8-17(30)9-5-15)23(29(39)40-3)27(36-26)16-6-10-18(31)11-7-16/h4-14,28H,1-3H3
InChIKeyWGWSPBPDIAKRDW-UHFFFAOYSA-N
MW552.50 g/mol
LogP8.42
Rot. Bonds7

About methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate

methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate (PubChem CID 139747248) has the molecular formula C29H21F5N4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate
PubChem CID139747248
Molecular FormulaC29H21F5N4O2
Molecular Weight552.50 g/mol
Exact Mass552.16
IUPAC Namemethyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc(C(C)C)c(C(N=[N+]=[N-])c2ccc(F)c(F)c2F)c1-c1ccc(F)cc1
InChIInChI=1S/C29H21F5N4O2/c1-14(2)26-22(28(37-38-35)19-12-13-20(32)25(34)24(19)33)21(15-4-8-17(30)9-5-15)23(29(39)40-3)27(36-26)16-6-10-18(31)11-7-16/h4-14,28H,1-3H3
InChIKeyWGWSPBPDIAKRDW-UHFFFAOYSA-N
XLogP8.42
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate (CID 139747248) is methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)nc(C(C)C)c(C(N=[N+]=[N-])c2ccc(F)c(F)c2F)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate?
The InChIKey is WGWSPBPDIAKRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N4O2/c1-14(2)26-22(28(37-38-35)19-12-13-20(32)25(34)24(19)33)21(15-4-8-17(30)9-5-15)23(29(39)40-3)27(36-26)16-6-10-18(31)11-7-16/h4-14,28H,1-3H3.
What are the key properties of methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate?
methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate has a molecular weight of 552.50 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 139747248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).