2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide

C25H31F2N5O4S — CID 168941041

IUPAC2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide
SMILESCOCCN(C)C(=O)C(C)(C)NS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ncccc3[nH]2)c1
InChIInChI=1S/C25H31F2N5O4S/c1-24(2,23(33)31(3)12-13-36-4)30-37(34,35)17-7-8-22(32-11-9-25(26,27)16-32)18(14-17)20-15-21-19(29-20)6-5-10-28-21/h5-8,10,14-15,29-30H,9,11-13,16H2,1-4H3
InChIKeyUMGFDRHWCXOUAB-UHFFFAOYSA-N
MW535.62 g/mol
LogP3.24
Rot. Bonds9

About 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide

2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide (PubChem CID 168941041) has the molecular formula C25H31F2N5O4S and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide
PubChem CID168941041
Molecular FormulaC25H31F2N5O4S
Molecular Weight535.62 g/mol
Exact Mass535.21
IUPAC Name2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide
SMILESCOCCN(C)C(=O)C(C)(C)NS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ncccc3[nH]2)c1
InChIInChI=1S/C25H31F2N5O4S/c1-24(2,23(33)31(3)12-13-36-4)30-37(34,35)17-7-8-22(32-11-9-25(26,27)16-32)18(14-17)20-15-21-19(29-20)6-5-10-28-21/h5-8,10,14-15,29-30H,9,11-13,16H2,1-4H3
InChIKeyUMGFDRHWCXOUAB-UHFFFAOYSA-N
XLogP3.24
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide with MolForge

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Related Compounds

2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
CID 168941111
[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 168941009
[(2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylazetidin-2-yl]-(2-methylmorpholin-4-yl)methanone
CID 168940308
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
CID 168941105
N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide
CID 176573521
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine
CID 176573691
[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573732
[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573472
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941246
tert-butyl 2-[[4-(1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170762456
N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide
CID 168941178
4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168941222

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide?
The IUPAC name of 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide (CID 168941041) is 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide?
The canonical SMILES for 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide is COCCN(C)C(=O)C(C)(C)NS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ncccc3[nH]2)c1.
What is the InChIKey of 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide?
The InChIKey is UMGFDRHWCXOUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O4S/c1-24(2,23(33)31(3)12-13-36-4)30-37(34,35)17-7-8-22(32-11-9-25(26,27)16-32)18(14-17)20-15-21-19(29-20)6-5-10-28-21/h5-8,10,14-15,29-30H,9,11-13,16H2,1-4H3.
What are the key properties of 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide?
2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide has a molecular weight of 535.62 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide is sourced from PubChem (CID 168941041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).