6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

C24H20F5N3O2 — CID 86272130

IUPAC6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCC(F)(F)C3)cc2)n1
InChIInChI=1S/C24H20F5N3O2/c25-23(26)10-11-32(14-23)13-16-12-17(24(27,28)29)6-9-21(16)34-18-7-4-15(5-8-18)19-2-1-3-20(31-19)22(30)33/h1-9,12H,10-11,13-14H2,(H2,30,33)
InChIKeyAWYJIVXDMZDYOV-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.50
Rot. Bonds6

About 6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (PubChem CID 86272130) has the molecular formula C24H20F5N3O2 and a molecular weight of 477.43 g/mol. Its IUPAC name is 6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
PubChem CID86272130
Molecular FormulaC24H20F5N3O2
Molecular Weight477.43 g/mol
Exact Mass477.15
IUPAC Name6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCC(F)(F)C3)cc2)n1
InChIInChI=1S/C24H20F5N3O2/c25-23(26)10-11-32(14-23)13-16-12-17(24(27,28)29)6-9-21(16)34-18-7-4-15(5-8-18)19-2-1-3-20(31-19)22(30)33/h1-9,12H,10-11,13-14H2,(H2,30,33)
InChIKeyAWYJIVXDMZDYOV-UHFFFAOYSA-N
XLogP5.50
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (CID 86272130) is 6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCC(F)(F)C3)cc2)n1.
What is the InChIKey of 6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The InChIKey is AWYJIVXDMZDYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O2/c25-23(26)10-11-32(14-23)13-16-12-17(24(27,28)29)6-9-21(16)34-18-7-4-15(5-8-18)19-2-1-3-20(31-19)22(30)33/h1-9,12H,10-11,13-14H2,(H2,30,33).
What are the key properties of 6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide has a molecular weight of 477.43 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 86272130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).