5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H27F6N5O2 — CID 123720146

IUPAC5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC1CCCc2c1c(C(F)(F)F)nn2CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C31H27F6N5O2/c1-16-4-2-6-25-27(16)29(31(35,36)37)41-42(25)15-26(43)40-24(12-17-10-19(32)14-20(33)11-17)28-21(5-3-9-39-28)18-7-8-23(34)22(13-18)30(38)44/h3,5,7-11,13-14,16,24H,2,4,6,12,15H2,1H3,(H2,38,44)(H,40,43)
InChIKeyNTHHYCNSPALBQK-UHFFFAOYSA-N
MW615.58 g/mol
LogP6.02
Rot. Bonds8

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 123720146) has the molecular formula C31H27F6N5O2 and a molecular weight of 615.58 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID123720146
Molecular FormulaC31H27F6N5O2
Molecular Weight615.58 g/mol
Exact Mass615.21
IUPAC Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC1CCCc2c1c(C(F)(F)F)nn2CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C31H27F6N5O2/c1-16-4-2-6-25-27(16)29(31(35,36)37)41-42(25)15-26(43)40-24(12-17-10-19(32)14-20(33)11-17)28-21(5-3-9-39-28)18-7-8-23(34)22(13-18)30(38)44/h3,5,7-11,13-14,16,24H,2,4,6,12,15H2,1H3,(H2,38,44)(H,40,43)
InChIKeyNTHHYCNSPALBQK-UHFFFAOYSA-N
XLogP6.02
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-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-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 123720146) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC1CCCc2c1c(C(F)(F)F)nn2CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is NTHHYCNSPALBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N5O2/c1-16-4-2-6-25-27(16)29(31(35,36)37)41-42(25)15-26(43)40-24(12-17-10-19(32)14-20(33)11-17)28-21(5-3-9-39-28)18-7-8-23(34)22(13-18)30(38)44/h3,5,7-11,13-14,16,24H,2,4,6,12,15H2,1H3,(H2,38,44)(H,40,43).
What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 615.58 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 123720146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).