N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide

C28H19F3N4O2 — CID 53361481

IUPACN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H19F3N4O2/c29-28(30,31)20-8-4-7-19(17-20)27(37)33-21-9-11-22(12-10-21)35-16-14-23-24(35)13-15-32-25(23)34-26(36)18-5-2-1-3-6-18/h1-17H,(H,33,37)(H,32,34,36)
InChIKeyXIHVAPDBFVMZIG-UHFFFAOYSA-N
MW500.48 g/mol
LogP6.55
Rot. Bonds5

About N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 53361481) has the molecular formula C28H19F3N4O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID53361481
Molecular FormulaC28H19F3N4O2
Molecular Weight500.48 g/mol
Exact Mass500.15
IUPAC NameN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H19F3N4O2/c29-28(30,31)20-8-4-7-19(17-20)27(37)33-21-9-11-22(12-10-21)35-16-14-23-24(35)13-15-32-25(23)34-26(36)18-5-2-1-3-6-18/h1-17H,(H,33,37)(H,32,34,36)
InChIKeyXIHVAPDBFVMZIG-UHFFFAOYSA-N
XLogP6.55
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-(3-((6-(1H-Indol-3-yl)pyrimidin-4-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide
CID 134451950
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
Indole Naphthyridinone
CID 5288607
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57519740
(2e)-N-[(1,2-Dimethyl-1h-Indol-3-Yl)methyl]-N-Methyl-3-(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-3-Yl)prop-2-Enamide
CID 6539898
Indole naphthyridinone 32
CID 6539899
B-Raf IN 1
CID 24884503
N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
CID 44207068
2-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 58168169
US9718828, Example, 397
CID 71226110
US9718828, Example, 486
CID 71226521

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 53361481) is N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XIHVAPDBFVMZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O2/c29-28(30,31)20-8-4-7-19(17-20)27(37)33-21-9-11-22(12-10-21)35-16-14-23-24(35)13-15-32-25(23)34-26(36)18-5-2-1-3-6-18/h1-17H,(H,33,37)(H,32,34,36).
What are the key properties of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.48 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53361481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).