5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C28H23F6N5O3 — CID 89369899

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCOCc1cc(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C28H23F6N5O3/c1-42-14-19-12-24(28(32,33)34)38-39(19)13-25(40)37-23(9-15-7-17(29)11-18(30)8-15)26-20(3-2-6-36-26)16-4-5-22(31)21(10-16)27(35)41/h2-8,10-12,23H,9,13-14H2,1H3,(H2,35,41)(H,37,40)/t23-/m0/s1
InChIKeyUSXHCYADAWFOSE-QHCPKHFHSA-N
MW591.51 g/mol
LogP4.73
Rot. Bonds10

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89369899) has the molecular formula C28H23F6N5O3 and a molecular weight of 591.51 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID89369899
Molecular FormulaC28H23F6N5O3
Molecular Weight591.51 g/mol
Exact Mass591.17
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCOCc1cc(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C28H23F6N5O3/c1-42-14-19-12-24(28(32,33)34)38-39(19)13-25(40)37-23(9-15-7-17(29)11-18(30)8-15)26-20(3-2-6-36-26)16-4-5-22(31)21(10-16)27(35)41/h2-8,10-12,23H,9,13-14H2,1H3,(H2,35,41)(H,37,40)/t23-/m0/s1
InChIKeyUSXHCYADAWFOSE-QHCPKHFHSA-N
XLogP4.73
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89369899) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is COCc1cc(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is USXHCYADAWFOSE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23F6N5O3/c1-42-14-19-12-24(28(32,33)34)38-39(19)13-25(40)37-23(9-15-7-17(29)11-18(30)8-15)26-20(3-2-6-36-26)16-4-5-22(31)21(10-16)27(35)41/h2-8,10-12,23H,9,13-14H2,1H3,(H2,35,41)(H,37,40)/t23-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 591.51 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89369899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).