2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone

C31H41N5O6S — CID 159874805

IUPAC2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone
SMILESCCOCCOCCOc1ncc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)cc1C
InChIInChI=1S/C31H41N5O6S/c1-6-40-12-13-41-14-15-42-30-22(3)16-23(18-33-30)25-11-10-24(29(34-25)36-19-21(2)17-31(36,4)5)26(37)20-43(38,39)28-9-7-8-27(32)35-28/h7-11,16,18,21H,6,12-15,17,19-20H2,1-5H3,(H2,32,35)/t21-/m0/s1
InChIKeyNSTNTHWDVJTXIQ-NRFANRHFSA-N
MW611.76 g/mol
LogP4.14
Rot. Bonds14

About 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 159874805) has the molecular formula C31H41N5O6S and a molecular weight of 611.76 g/mol. Its IUPAC name is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone
PubChem CID159874805
Molecular FormulaC31H41N5O6S
Molecular Weight611.76 g/mol
Exact Mass611.28
IUPAC Name2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone
SMILESCCOCCOCCOc1ncc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)cc1C
InChIInChI=1S/C31H41N5O6S/c1-6-40-12-13-41-14-15-42-30-22(3)16-23(18-33-30)25-11-10-24(29(34-25)36-19-21(2)17-31(36,4)5)26(37)20-43(38,39)28-9-7-8-27(32)35-28/h7-11,16,18,21H,6,12-15,17,19-20H2,1-5H3,(H2,32,35)/t21-/m0/s1
InChIKeyNSTNTHWDVJTXIQ-NRFANRHFSA-N
XLogP4.14
TPSA146.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]-6-[[(3S)-1-methylpiperidin-3-yl]methoxy]-N-piperidin-4-ylpyridine-3-sulfonamide
CID 69769850
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250438
N-(6-aminopyridin-2-yl)sulfonyl-6-(6-propan-2-yloxypyridin-3-yl)-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250496
N-[6-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]pyridin-2-yl]sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250535
N-(6-aminopyridin-2-yl)sulfonyl-2-(4,4-difluoropiperidin-1-yl)-6-(6-propan-2-yloxypyridin-3-yl)pyridine-3-carboxamide
CID 121250573
N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250839
N-(6-aminopyridin-2-yl)sulfonyl-6-(6-propan-2-yloxypyridin-3-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 121250894
N-(6-aminopyridin-2-yl)sulfonyl-6-(6-propan-2-yloxypyridin-3-yl)-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 121251030
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121251471
N-[[6-[2-(3-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121251736
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-fluoropiperidin-1-yl)-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
CID 121251807
N-(6-aminopyridin-2-yl)sulfonyl-6-(6-propan-2-yloxypyridin-3-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 121252081

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone (CID 159874805) is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone is CCOCCOCCOc1ncc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)cc1C.
What is the InChIKey of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is NSTNTHWDVJTXIQ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H41N5O6S/c1-6-40-12-13-41-14-15-42-30-22(3)16-23(18-33-30)25-11-10-24(29(34-25)36-19-21(2)17-31(36,4)5)26(37)20-43(38,39)28-9-7-8-27(32)35-28/h7-11,16,18,21H,6,12-15,17,19-20H2,1-5H3,(H2,32,35)/t21-/m0/s1.
What are the key properties of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone?
2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 611.76 g/mol, XLogP of 4.14, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 159874805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).