N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C23H22N4O3 — CID 138572184

IUPACN-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESCC(=O)c1cccc(C(=O)N2CC=C(c3cc(NC=O)nc4[nH]ccc34)C(C)C2)c1
InChIInChI=1S/C23H22N4O3/c1-14-12-27(23(30)17-5-3-4-16(10-17)15(2)29)9-7-18(14)20-11-21(25-13-28)26-22-19(20)6-8-24-22/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,24,25,26,28)
InChIKeyBMPTZWXZBMZPCS-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.51
Rot. Bonds5

About N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 138572184) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

Compound NameN-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
PubChem CID138572184
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESCC(=O)c1cccc(C(=O)N2CC=C(c3cc(NC=O)nc4[nH]ccc34)C(C)C2)c1
InChIInChI=1S/C23H22N4O3/c1-14-12-27(23(30)17-5-3-4-16(10-17)15(2)29)9-7-18(14)20-11-21(25-13-28)26-22-19(20)6-8-24-22/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,24,25,26,28)
InChIKeyBMPTZWXZBMZPCS-UHFFFAOYSA-N
XLogP3.51
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561483
N-[4-[1-(3,5-difluorobenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560708
N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561019
N-[4-[1-(2-aminopyridine-4-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
CID 154633637
N-[4-[1-(3-fluoropyridine-4-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560764
N-[4-[1-(6-chloropyridine-3-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
CID 154633695
N-[4-[1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
CID 154633693
N-[4-[(3S)-1-[2-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561705
N-cyclopropyl-N-[4-[1-[2-(3-fluorophenyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633701
N-[4-[(3S)-1-(4-cyanooxane-4-carbonyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
CID 154633746
1-[3-(azetidine-1-carbonyl)phenyl]ethanone
CID 146014974
1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 97126619

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The IUPAC name of N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 138572184) is N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.
What is the SMILES notation for N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The canonical SMILES for N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is CC(=O)c1cccc(C(=O)N2CC=C(c3cc(NC=O)nc4[nH]ccc34)C(C)C2)c1.
What is the InChIKey of N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The InChIKey is BMPTZWXZBMZPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-12-27(23(30)17-5-3-4-16(10-17)15(2)29)9-7-18(14)20-11-21(25-13-28)26-22-19(20)6-8-24-22/h3-8,10-11,13-14H,9,12H2,1-2H3,(H2,24,25,26,28).
What are the key properties of N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 402.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 138572184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).