3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

C28H27F2N5O2 — CID 71186783

IUPAC3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCc1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2cccc(C(N)=O)c2)c(C)c1C
InChIInChI=1S/C28H27F2N5O2/c1-16-17(2)34-35(18(16)3)15-26(36)33-25(12-19-10-22(29)14-23(30)11-19)27-24(8-5-9-32-27)20-6-4-7-21(13-20)28(31)37/h4-11,13-14,25H,12,15H2,1-3H3,(H2,31,37)(H,33,36)
InChIKeyZQNCRGHOPRJHJE-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.35
Rot. Bonds8

About 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71186783) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID71186783
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC Name3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCc1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2cccc(C(N)=O)c2)c(C)c1C
InChIInChI=1S/C28H27F2N5O2/c1-16-17(2)34-35(18(16)3)15-26(36)33-25(12-19-10-22(29)14-23(30)11-19)27-24(8-5-9-32-27)20-6-4-7-21(13-20)28(31)37/h4-11,13-14,25H,12,15H2,1-3H3,(H2,31,37)(H,33,36)
InChIKeyZQNCRGHOPRJHJE-UHFFFAOYSA-N
XLogP4.35
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71186783) is 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is Cc1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2cccc(C(N)=O)c2)c(C)c1C.
What is the InChIKey of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is ZQNCRGHOPRJHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-16-17(2)34-35(18(16)3)15-26(36)33-25(12-19-10-22(29)14-23(30)11-19)27-24(8-5-9-32-27)20-6-4-7-21(13-20)28(31)37/h4-11,13-14,25H,12,15H2,1-3H3,(H2,31,37)(H,33,36).
What are the key properties of 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 503.55 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,5-difluorophenyl)-1-[[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71186783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).