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

C29H20ClF3N4O2 — CID 53375784

IUPACN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1-n1ccc2c(NC(=O)c3ccccc3)nccc21
InChIInChI=1S/C29H20ClF3N4O2/c1-17-15-20(35-28(39)19-7-9-23(30)22(16-19)29(31,32)33)8-10-24(17)37-14-12-21-25(37)11-13-34-26(21)36-27(38)18-5-3-2-4-6-18/h2-16H,1H3,(H,35,39)(H,34,36,38)
InChIKeyPGBFZCHZIRZREF-UHFFFAOYSA-N
MW548.95 g/mol
LogP7.51
Rot. Bonds5

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

N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 53375784) has the molecular formula C29H20ClF3N4O2 and a molecular weight of 548.95 g/mol. Its IUPAC name is N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID53375784
Molecular FormulaC29H20ClF3N4O2
Molecular Weight548.95 g/mol
Exact Mass548.12
IUPAC NameN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1-n1ccc2c(NC(=O)c3ccccc3)nccc21
InChIInChI=1S/C29H20ClF3N4O2/c1-17-15-20(35-28(39)19-7-9-23(30)22(16-19)29(31,32)33)8-10-24(17)37-14-12-21-25(37)11-13-34-26(21)36-27(38)18-5-3-2-4-6-18/h2-16H,1H3,(H,35,39)(H,34,36,38)
InChIKeyPGBFZCHZIRZREF-UHFFFAOYSA-N
XLogP7.51
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 57.51
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)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 53375784) is N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1-n1ccc2c(NC(=O)c3ccccc3)nccc21.
What is the InChIKey of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is PGBFZCHZIRZREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N4O2/c1-17-15-20(35-28(39)19-7-9-23(30)22(16-19)29(31,32)33)8-10-24(17)37-14-12-21-25(37)11-13-34-26(21)36-27(38)18-5-3-2-4-6-18/h2-16H,1H3,(H,35,39)(H,34,36,38).
What are the key properties of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 548.95 g/mol, XLogP of 7.51, 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)-3-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53375784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).