5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C32H30BF6N5O4 — CID 90150092

IUPAC5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC1(C)OB(c2cn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)nc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C32H30BF6N5O4/c1-30(2)31(3,4)48-33(47-30)23-15-44(43-28(23)32(37,38)39)16-26(45)42-25(12-17-10-19(34)14-20(35)11-17)27-21(6-5-9-41-27)18-7-8-24(36)22(13-18)29(40)46/h5-11,13-15,25H,12,16H2,1-4H3,(H2,40,46)(H,42,45)
InChIKeyANKMHAWLQJVIRK-UHFFFAOYSA-N
MW673.42 g/mol
LogP4.88
Rot. Bonds9

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 90150092) has the molecular formula C32H30BF6N5O4 and a molecular weight of 673.42 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID90150092
Molecular FormulaC32H30BF6N5O4
Molecular Weight673.42 g/mol
Exact Mass673.23
IUPAC Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC1(C)OB(c2cn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)nc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C32H30BF6N5O4/c1-30(2)31(3,4)48-33(47-30)23-15-44(43-28(23)32(37,38)39)16-26(45)42-25(12-17-10-19(34)14-20(35)11-17)27-21(6-5-9-41-27)18-7-8-24(36)22(13-18)29(40)46/h5-11,13-15,25H,12,16H2,1-4H3,(H2,40,46)(H,42,45)
InChIKeyANKMHAWLQJVIRK-UHFFFAOYSA-N
XLogP4.88
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.42
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 90150092) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC1(C)OB(c2cn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)nc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is ANKMHAWLQJVIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BF6N5O4/c1-30(2)31(3,4)48-33(47-30)23-15-44(43-28(23)32(37,38)39)16-26(45)42-25(12-17-10-19(34)14-20(35)11-17)27-21(6-5-9-41-27)18-7-8-24(36)22(13-18)29(40)46/h5-11,13-15,25H,12,16H2,1-4H3,(H2,40,46)(H,42,45).
What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 673.42 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 90150092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).