3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide

C22H17N5O2 — CID 54575303

IUPAC3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide
SMILESNC(=O)c1cccc(Cc2c[nH]c(=O)c3cc(-c4c[nH]c5ncccc45)cn23)c1
InChIInChI=1S/C22H17N5O2/c23-20(28)14-4-1-3-13(7-14)8-16-10-26-22(29)19-9-15(12-27(16)19)18-11-25-21-17(18)5-2-6-24-21/h1-7,9-12H,8H2,(H2,23,28)(H,24,25)(H,26,29)
InChIKeyVUDWQTNVTFFWPQ-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.86
Rot. Bonds4

About 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide

3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide (PubChem CID 54575303) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide
PubChem CID54575303
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide
SMILESNC(=O)c1cccc(Cc2c[nH]c(=O)c3cc(-c4c[nH]c5ncccc45)cn23)c1
InChIInChI=1S/C22H17N5O2/c23-20(28)14-4-1-3-13(7-14)8-16-10-26-22(29)19-9-15(12-27(16)19)18-11-25-21-17(18)5-2-6-24-21/h1-7,9-12H,8H2,(H2,23,28)(H,24,25)(H,26,29)
InChIKeyVUDWQTNVTFFWPQ-UHFFFAOYSA-N
XLogP2.86
TPSA109.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]phenyl]pyridine-3-carboxamide
CID 54575484
4-[(4-aminophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methyl]-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[1,2-a]pyrazin-1-one
CID 67441940
3-[5-(2H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 90844902
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 57482985
4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzamide
CID 75466601
2-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methylamino]pyridine-3-carboxylic acid
CID 67086504
3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid
CID 167219249
pyrrolidin-1-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methanone
CID 58087868
4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 11952995
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)aniline
CID 59362788
N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 32636396
3-pyridazin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 175782285

Frequently Asked Questions

What is the IUPAC name of 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide?
The IUPAC name of 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide (CID 54575303) is 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide?
The canonical SMILES for 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide is NC(=O)c1cccc(Cc2c[nH]c(=O)c3cc(-c4c[nH]c5ncccc45)cn23)c1.
What is the InChIKey of 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide?
The InChIKey is VUDWQTNVTFFWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c23-20(28)14-4-1-3-13(7-14)8-16-10-26-22(29)19-9-15(12-27(16)19)18-11-25-21-17(18)5-2-6-24-21/h1-7,9-12H,8H2,(H2,23,28)(H,24,25)(H,26,29).
What are the key properties of 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide?
3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide has a molecular weight of 383.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-oxo-7-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]benzamide is sourced from PubChem (CID 54575303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).