5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H23F6N5O3 — CID 123878968

IUPAC5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC12CC1C(=O)c1c2c(C(F)(F)F)nn1CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C31H23F6N5O3/c1-30-12-20(30)27(44)26-24(30)28(31(35,36)37)41-42(26)13-23(43)40-22(9-14-7-16(32)11-17(33)8-14)25-18(3-2-6-39-25)15-4-5-21(34)19(10-15)29(38)45/h2-8,10-11,20,22H,9,12-13H2,1H3,(H2,38,45)(H,40,43)
InChIKeyGOXRPGBSRWVSNC-UHFFFAOYSA-N
MW627.55 g/mol
LogP5.05
Rot. Bonds8

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 123878968) has the molecular formula C31H23F6N5O3 and a molecular weight of 627.55 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID123878968
Molecular FormulaC31H23F6N5O3
Molecular Weight627.55 g/mol
Exact Mass627.17
IUPAC Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC12CC1C(=O)c1c2c(C(F)(F)F)nn1CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C31H23F6N5O3/c1-30-12-20(30)27(44)26-24(30)28(31(35,36)37)41-42(26)13-23(43)40-22(9-14-7-16(32)11-17(33)8-14)25-18(3-2-6-39-25)15-4-5-21(34)19(10-15)29(38)45/h2-8,10-11,20,22H,9,12-13H2,1H3,(H2,38,45)(H,40,43)
InChIKeyGOXRPGBSRWVSNC-UHFFFAOYSA-N
XLogP5.05
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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-2-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720562
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-3-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355774
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-2-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356158
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720560
(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
(+)-5-(1-amino-1-(3-(1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamido)-4-fluorophenyl)-3-cyclopropylpropyl)picolinamide
CID 126665782
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411468
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
(+-)-N-(5-(1-acetamido-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355894
(+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-isobutyramido-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356184
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-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 123878968) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC12CC1C(=O)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-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is GOXRPGBSRWVSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F6N5O3/c1-30-12-20(30)27(44)26-24(30)28(31(35,36)37)41-42(26)13-23(43)40-22(9-14-7-16(32)11-17(33)8-14)25-18(3-2-6-39-25)15-4-5-21(34)19(10-15)29(38)45/h2-8,10-11,20,22H,9,12-13H2,1H3,(H2,38,45)(H,40,43).
What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 627.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[2-methyl-5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 123878968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).