3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid

C24H26F3N3O4 — CID 178149108

IUPAC3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2cnc(C(=O)O)c(C(F)F)c2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C24H26F3N3O4/c1-4-21(31)30-8-7-29(12-15(30)3)13-20(16-6-5-14(2)19(25)9-16)34-17-10-18(23(26)27)22(24(32)33)28-11-17/h4-6,9-11,15,20,23H,1,7-8,12-13H2,2-3H3,(H,32,33)/t15-,20-/m1/s1
InChIKeyANPKCIAFYAIGGR-FOIQADDNSA-N
MW477.48 g/mol
LogP4.00
Rot. Bonds8

About 3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid

3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid (PubChem CID 178149108) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
PubChem CID178149108
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Name3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2cnc(C(=O)O)c(C(F)F)c2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C24H26F3N3O4/c1-4-21(31)30-8-7-29(12-15(30)3)13-20(16-6-5-14(2)19(25)9-16)34-17-10-18(23(26)27)22(24(32)33)28-11-17/h4-6,9-11,15,20,23H,1,7-8,12-13H2,2-3H3,(H,32,33)/t15-,20-/m1/s1
InChIKeyANPKCIAFYAIGGR-FOIQADDNSA-N
XLogP4.00
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid (CID 178149108) is 3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid is C=CC(=O)N1CCN(C[C@@H](Oc2cnc(C(=O)O)c(C(F)F)c2)c2ccc(C)c(F)c2)C[C@H]1C.
What is the InChIKey of 3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid?
The InChIKey is ANPKCIAFYAIGGR-FOIQADDNSA-N. The full InChI is InChI=1S/C24H26F3N3O4/c1-4-21(31)30-8-7-29(12-15(30)3)13-20(16-6-5-14(2)19(25)9-16)34-17-10-18(23(26)27)22(24(32)33)28-11-17/h4-6,9-11,15,20,23H,1,7-8,12-13H2,2-3H3,(H,32,33)/t15-,20-/m1/s1.
What are the key properties of 3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid?
3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid has a molecular weight of 477.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 178149108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).