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

C28H18ClF3N4O2 — CID 56931001

IUPACN-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H18ClF3N4O2/c29-23-10-9-18(15-22(23)28(30,31)32)27(38)34-19-7-4-8-20(16-19)36-14-12-21-24(36)11-13-33-25(21)35-26(37)17-5-2-1-3-6-17/h1-16H,(H,34,38)(H,33,35,37)
InChIKeyPZEXTWWIKNZVMJ-UHFFFAOYSA-N
MW534.93 g/mol
LogP7.20
Rot. Bonds5

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

N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 56931001) has the molecular formula C28H18ClF3N4O2 and a molecular weight of 534.93 g/mol. Its IUPAC name is N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID56931001
Molecular FormulaC28H18ClF3N4O2
Molecular Weight534.93 g/mol
Exact Mass534.11
IUPAC NameN-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H18ClF3N4O2/c29-23-10-9-18(15-22(23)28(30,31)32)27(38)34-19-7-4-8-20(16-19)36-14-12-21-24(36)11-13-33-25(21)35-26(37)17-5-2-1-3-6-17/h1-16H,(H,34,38)(H,33,35,37)
InChIKeyPZEXTWWIKNZVMJ-UHFFFAOYSA-N
XLogP7.20
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide (CID 56931001) is N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is PZEXTWWIKNZVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O2/c29-23-10-9-18(15-22(23)28(30,31)32)27(38)34-19-7-4-8-20(16-19)36-14-12-21-24(36)11-13-33-25(21)35-26(37)17-5-2-1-3-6-17/h1-16H,(H,34,38)(H,33,35,37).
What are the key properties of N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide?
N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 534.93 g/mol, XLogP of 7.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 56931001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).