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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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).