2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide

C29H37BrN8O3S — CID 175971081

IUPAC2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide
SMILESCCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3nc(-c4cc(C)n(-c5ccc(C(C(N)=O)N(C)C)cc5C)c4C)[nH]c23)C1
InChIInChI=1S/C29H37BrN8O3S/c1-7-42(40,41)37-11-10-20(15-37)33-24-22(30)14-32-29-25(24)34-28(35-29)21-13-17(3)38(18(21)4)23-9-8-19(12-16(23)2)26(27(31)39)36(5)6/h8-9,12-14,20,26H,7,10-11,15H2,1-6H3,(H2,31,39)(H2,32,33,34,35)/t20-,26?/m0/s1
InChIKeyVEWODRBAPBAPCD-DQUNLGLBSA-N
MW657.64 g/mol
LogP4.03
Rot. Bonds9

About 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide

2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide (PubChem CID 175971081) has the molecular formula C29H37BrN8O3S and a molecular weight of 657.64 g/mol. Its IUPAC name is 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound Name2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide
PubChem CID175971081
Molecular FormulaC29H37BrN8O3S
Molecular Weight657.64 g/mol
Exact Mass656.19
IUPAC Name2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide
SMILESCCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3nc(-c4cc(C)n(-c5ccc(C(C(N)=O)N(C)C)cc5C)c4C)[nH]c23)C1
InChIInChI=1S/C29H37BrN8O3S/c1-7-42(40,41)37-11-10-20(15-37)33-24-22(30)14-32-29-25(24)34-28(35-29)21-13-17(3)38(18(21)4)23-9-8-19(12-16(23)2)26(27(31)39)36(5)6/h8-9,12-14,20,26H,7,10-11,15H2,1-6H3,(H2,31,39)(H2,32,33,34,35)/t20-,26?/m0/s1
InChIKeyVEWODRBAPBAPCD-DQUNLGLBSA-N
XLogP4.03
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.64
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide?
The IUPAC name of 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide (CID 175971081) is 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide?
The canonical SMILES for 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide is CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3nc(-c4cc(C)n(-c5ccc(C(C(N)=O)N(C)C)cc5C)c4C)[nH]c23)C1.
What is the InChIKey of 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide?
The InChIKey is VEWODRBAPBAPCD-DQUNLGLBSA-N. The full InChI is InChI=1S/C29H37BrN8O3S/c1-7-42(40,41)37-11-10-20(15-37)33-24-22(30)14-32-29-25(24)34-28(35-29)21-13-17(3)38(18(21)4)23-9-8-19(12-16(23)2)26(27(31)39)36(5)6/h8-9,12-14,20,26H,7,10-11,15H2,1-6H3,(H2,31,39)(H2,32,33,34,35)/t20-,26?/m0/s1.
What are the key properties of 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide?
2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide has a molecular weight of 657.64 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[6-bromo-7-[[(3S)-1-ethylsulfonylpyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]-3-methylphenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 175971081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).