1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one

C23H28N4O3S — CID 167593505

IUPAC1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one
SMILESCCCS(=O)(=O)CC1CC(Nc2c(-c3cc(C(=O)CC)ccn3)cnc3[nH]ccc23)C1
InChIInChI=1S/C23H28N4O3S/c1-3-9-31(29,30)14-15-10-17(11-15)27-22-18-6-8-25-23(18)26-13-19(22)20-12-16(5-7-24-20)21(28)4-2/h5-8,12-13,15,17H,3-4,9-11,14H2,1-2H3,(H2,25,26,27)
InChIKeyLGXRZUNBQDTDSR-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.23
Rot. Bonds9

About 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one

1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 167593505) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one
PubChem CID167593505
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one
SMILESCCCS(=O)(=O)CC1CC(Nc2c(-c3cc(C(=O)CC)ccn3)cnc3[nH]ccc23)C1
InChIInChI=1S/C23H28N4O3S/c1-3-9-31(29,30)14-15-10-17(11-15)27-22-18-6-8-25-23(18)26-13-19(22)20-12-16(5-7-24-20)21(28)4-2/h5-8,12-13,15,17H,3-4,9-11,14H2,1-2H3,(H2,25,26,27)
InChIKeyLGXRZUNBQDTDSR-UHFFFAOYSA-N
XLogP4.23
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one with MolForge

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Related Compounds

Plx4032
CID 53438230
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N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
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2-[3-(methanesulfonamido)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]acetamide
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N-methyl-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinecarboxamide
CID 25226483
2,6-difluoro-N-(2-(piperidin-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl)-3-(propylsulfonamido)benzamide
CID 44230986
2,6-difluoro-N-(2-piperidin-3-yl-1H-imidazo[4,5-b]pyridin-6-yl)-3-(propylsulfonylamino)benzamide
CID 44230987
N-(2-cyclobutyl-1H-imidazo[4,5-b]pyridin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44231605
N-[2,4-difluoro-3-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 49779385
Vemurafenib impurity 5
CID 58087865
4-[(1-methylsulfonylpiperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278380
[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one?
The IUPAC name of 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one (CID 167593505) is 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one?
The canonical SMILES for 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one is CCCS(=O)(=O)CC1CC(Nc2c(-c3cc(C(=O)CC)ccn3)cnc3[nH]ccc23)C1.
What is the InChIKey of 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one?
The InChIKey is LGXRZUNBQDTDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-3-9-31(29,30)14-15-10-17(11-15)27-22-18-6-8-25-23(18)26-13-19(22)20-12-16(5-7-24-20)21(28)4-2/h5-8,12-13,15,17H,3-4,9-11,14H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one?
1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 440.57 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[3-(propylsulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 167593505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).