3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid

C24H23F3N4O4 — CID 155865947

IUPAC3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)c1ccc2n1CCN(C(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2.C2HF3O2/c27-21(24-16-17-5-4-11-23-15-17)20-9-8-19-10-12-25(13-14-26(19)20)22(28)18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-9,11,15H,10,12-14,16H2,(H,24,27);(H,6,7)
InChIKeyXQVPDIQMMSTCCA-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.14
Rot. Bonds4

About 3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid

3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155865947) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155865947
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)c1ccc2n1CCN(C(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2.C2HF3O2/c27-21(24-16-17-5-4-11-23-15-17)20-9-8-19-10-12-25(13-14-26(19)20)22(28)18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-9,11,15H,10,12-14,16H2,(H,24,27);(H,6,7)
InChIKeyXQVPDIQMMSTCCA-UHFFFAOYSA-N
XLogP3.14
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 109044237
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CID 26138413
5-(4-acetylpiperazine-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109104768
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
5-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109106016
6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862386
N-(pyridin-3-ylmethyl)-5-(4-pyrimidin-5-ylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952868
5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155844314
N-(pyridin-3-ylmethyl)-1-(pyrrolidine-1-carbonyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 109067927
5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842401
1-(piperidine-1-carbonyl)-N-(pyridin-3-ylmethyl)imidazo[1,5-a]pyridine-3-carboxamide
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N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155865947) is 3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccnc1)c1ccc2n1CCN(C(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XQVPDIQMMSTCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.C2HF3O2/c27-21(24-16-17-5-4-11-23-15-17)20-9-8-19-10-12-25(13-14-26(19)20)22(28)18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-9,11,15H,10,12-14,16H2,(H,24,27);(H,6,7).
What are the key properties of 3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).