5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H26F3N5O2 — CID 71186840

IUPAC5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1cc2cnn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2cc1C
InChIInChI=1S/C31H26F3N5O2/c1-17-8-21-15-37-39(28(21)9-18(17)2)16-29(40)38-27(12-19-10-22(32)14-23(33)11-19)30-24(4-3-7-36-30)20-5-6-26(34)25(13-20)31(35)41/h3-11,13-15,27H,12,16H2,1-2H3,(H2,35,41)(H,38,40)
InChIKeyWNWTXMXTWOFGGZ-UHFFFAOYSA-N
MW557.58 g/mol
LogP5.33
Rot. Bonds8

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71186840) has the molecular formula C31H26F3N5O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71186840
Molecular FormulaC31H26F3N5O2
Molecular Weight557.58 g/mol
Exact Mass557.20
IUPAC Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1cc2cnn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2cc1C
InChIInChI=1S/C31H26F3N5O2/c1-17-8-21-15-37-39(28(21)9-18(17)2)16-29(40)38-27(12-19-10-22(32)14-23(33)11-19)30-24(4-3-7-36-30)20-5-6-26(34)25(13-20)31(35)41/h3-11,13-15,27H,12,16H2,1-2H3,(H2,35,41)(H,38,40)
InChIKeyWNWTXMXTWOFGGZ-UHFFFAOYSA-N
XLogP5.33
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 135215957
3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
CID 135215958
5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89351015
5-[2-[(1S)-1-[(2-benzo[g]indol-1-ylacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186993
5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 78024310
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150233
5-[2-[(1S)-1-[[2-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 86719853
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204469
2-fluoro-5-[2-[2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 78035714
5-[2-[(1S)-1-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204467
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150056
5-[2-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150353

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71186840) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is Cc1cc2cnn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2cc1C.
What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is WNWTXMXTWOFGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O2/c1-17-8-21-15-37-39(28(21)9-18(17)2)16-29(40)38-27(12-19-10-22(32)14-23(33)11-19)30-24(4-3-7-36-30)20-5-6-26(34)25(13-20)31(35)41/h3-11,13-15,27H,12,16H2,1-2H3,(H2,35,41)(H,38,40).
What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 557.58 g/mol, XLogP of 5.33, 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-(5,6-dimethylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71186840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).