5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C35H33F6N5O2 — CID 123752169

IUPAC5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(C)C1C2CCC1(C)c1c2c(C(F)(F)F)nn1CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C35H33F6N5O2/c1-17(2)29-23-8-9-34(29,3)32-28(23)31(35(39,40)41)45-46(32)16-27(47)44-26(13-18-11-20(36)15-21(37)12-18)30-22(5-4-10-43-30)19-6-7-25(38)24(14-19)33(42)48/h4-7,10-12,14-15,17,23,26,29H,8-9,13,16H2,1-3H3,(H2,42,48)(H,44,47)
InChIKeyQQIMKEZTZQCGRM-UHFFFAOYSA-N
MW669.67 g/mol
LogP7.00
Rot. Bonds9

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 123752169) has the molecular formula C35H33F6N5O2 and a molecular weight of 669.67 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID123752169
Molecular FormulaC35H33F6N5O2
Molecular Weight669.67 g/mol
Exact Mass669.25
IUPAC Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(C)C1C2CCC1(C)c1c2c(C(F)(F)F)nn1CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C35H33F6N5O2/c1-17(2)29-23-8-9-34(29,3)32-28(23)31(35(39,40)41)45-46(32)16-27(47)44-26(13-18-11-20(36)15-21(37)12-18)30-22(5-4-10-43-30)19-6-7-25(38)24(14-19)33(42)48/h4-7,10-12,14-15,17,23,26,29H,8-9,13,16H2,1-3H3,(H2,42,48)(H,44,47)
InChIKeyQQIMKEZTZQCGRM-UHFFFAOYSA-N
XLogP7.00
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.67
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-3-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720561
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411468
5-(4-methylphenyl)-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazolo[5,1-f][1,6]naphthyridine-2-carboxamide
CID 155516555
7-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 67061070
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[5-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411455
(S)-N-((5-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6-phenylpyridin-2-yl)methyl)-5-oxopyrrolidine-2-carboxamide
CID 118411501
2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 150954847
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90167934
WO2022091056, Example 141
CID 164514367
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 177379937
3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
CID 177050396
3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]benzamide
CID 177050590

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 123752169) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC(C)C1C2CCC1(C)c1c2c(C(F)(F)F)nn1CC(=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-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is QQIMKEZTZQCGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F6N5O2/c1-17(2)29-23-8-9-34(29,3)32-28(23)31(35(39,40)41)45-46(32)16-27(47)44-26(13-18-11-20(36)15-21(37)12-18)30-22(5-4-10-43-30)19-6-7-25(38)24(14-19)33(42)48/h4-7,10-12,14-15,17,23,26,29H,8-9,13,16H2,1-3H3,(H2,42,48)(H,44,47).
What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 669.67 g/mol, XLogP of 7.00, 9 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-[1-methyl-10-propan-2-yl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 123752169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).