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

C26H26N4O3 — CID 138561483

IUPACN-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCC(=O)c1cccc(C(=O)N2CC=C(c3cc(NC(=O)C4CC4)nc4[nH]ccc34)C(C)C2)c1
InChIInChI=1S/C26H26N4O3/c1-15-14-30(26(33)19-5-3-4-18(12-19)16(2)31)11-9-20(15)22-13-23(29-25(32)17-6-7-17)28-24-21(22)8-10-27-24/h3-5,8-10,12-13,15,17H,6-7,11,14H2,1-2H3,(H2,27,28,29,32)
InChIKeyHEBFHOFKGCWGMH-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.29
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]cyclopropanecarboxamide

N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561483) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 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]cyclopropanecarboxamide.

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]cyclopropanecarboxamide
PubChem CID138561483
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCC(=O)c1cccc(C(=O)N2CC=C(c3cc(NC(=O)C4CC4)nc4[nH]ccc34)C(C)C2)c1
InChIInChI=1S/C26H26N4O3/c1-15-14-30(26(33)19-5-3-4-18(12-19)16(2)31)11-9-20(15)22-13-23(29-25(32)17-6-7-17)28-24-21(22)8-10-27-24/h3-5,8-10,12-13,15,17H,6-7,11,14H2,1-2H3,(H2,27,28,29,32)
InChIKeyHEBFHOFKGCWGMH-UHFFFAOYSA-N
XLogP4.29
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]formamide
CID 138572184
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-[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-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 159592920
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-[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-(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-(1-cyanocyclopropyl)acetyl]-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 138572234
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-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560717
N-cyclopropyl-N-[4-[1-(2,4-dimethoxybenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633479
N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561501

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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 138561483) is N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is CC(=O)c1cccc(C(=O)N2CC=C(c3cc(NC(=O)C4CC4)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]cyclopropanecarboxamide?
The InChIKey is HEBFHOFKGCWGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-15-14-30(26(33)19-5-3-4-18(12-19)16(2)31)11-9-20(15)22-13-23(29-25(32)17-6-7-17)28-24-21(22)8-10-27-24/h3-5,8-10,12-13,15,17H,6-7,11,14H2,1-2H3,(H2,27,28,29,32).
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]cyclopropanecarboxamide?
N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 442.52 g/mol, XLogP of 4.29, 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]cyclopropanecarboxamide is sourced from PubChem (CID 138561483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).