[4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone

C27H26N4O4S2 — CID 122602820

IUPAC[4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC=C(c2c[nH]c3ncc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)cc23)CC1
InChIInChI=1S/C27H26N4O4S2/c32-27(25-5-2-14-36-25)30-8-6-19(7-9-30)24-18-29-26-23(24)16-21(17-28-26)20-3-1-4-22(15-20)37(33,34)31-10-12-35-13-11-31/h1-6,14-18H,7-13H2,(H,28,29)
InChIKeyJJRPFMCCQIKWMY-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.24
Rot. Bonds5

About [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone

[4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone (PubChem CID 122602820) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone
PubChem CID122602820
Molecular FormulaC27H26N4O4S2
Molecular Weight534.66 g/mol
Exact Mass534.14
IUPAC Name[4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC=C(c2c[nH]c3ncc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)cc23)CC1
InChIInChI=1S/C27H26N4O4S2/c32-27(25-5-2-14-36-25)30-8-6-19(7-9-30)24-18-29-26-23(24)16-21(17-28-26)20-3-1-4-22(15-20)37(33,34)31-10-12-35-13-11-31/h1-6,14-18H,7-13H2,(H,28,29)
InChIKeyJJRPFMCCQIKWMY-UHFFFAOYSA-N
XLogP4.24
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122603045
[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone
CID 122602887
N-methyl-3-[5-[1-(thiophene-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-cyclopenta[b]pyridin-3-yl]benzenesulfonamide
CID 147217860
N-cyclopentyl-4-[5-[3-(2-morpholin-4-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 122602744
4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122602840
4-[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122602971
morpholin-4-yl-[3-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methanone
CID 59699864
tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602748
tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122603059
N-cyclopentyl-4-[5-(4-sulfamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 122602755
(3-morpholin-4-ylsulfonylthiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38298487
[3-[3-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59700143

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone (CID 122602820) is [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC=C(c2c[nH]c3ncc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)cc23)CC1.
What is the InChIKey of [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JJRPFMCCQIKWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c32-27(25-5-2-14-36-25)30-8-6-19(7-9-30)24-18-29-26-23(24)16-21(17-28-26)20-3-1-4-22(15-20)37(33,34)31-10-12-35-13-11-31/h1-6,14-18H,7-13H2,(H,28,29).
What are the key properties of [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone?
[4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 534.66 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 122602820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).