N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide

C21H26N4O3S — CID 146333143

IUPACN-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide
SMILESCN1CCC(COc2ccnc3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)C1
InChIInChI=1S/C21H26N4O3S/c1-25-10-8-16(13-25)14-28-19-7-9-22-21-20(19)18(12-23-21)17-5-3-15(4-6-17)11-24-29(2,26)27/h3-7,9,12,16,24H,8,10-11,13-14H2,1-2H3,(H,22,23)
InChIKeyOJLMMUVRFABXIJ-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.61
Rot. Bonds7

About N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide

N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide (PubChem CID 146333143) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide
PubChem CID146333143
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide
SMILESCN1CCC(COc2ccnc3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)C1
InChIInChI=1S/C21H26N4O3S/c1-25-10-8-16(13-25)14-28-19-7-9-22-21-20(19)18(12-23-21)17-5-3-15(4-6-17)11-24-29(2,26)27/h3-7,9,12,16,24H,8,10-11,13-14H2,1-2H3,(H,22,23)
InChIKeyOJLMMUVRFABXIJ-UHFFFAOYSA-N
XLogP2.61
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide (CID 146333143) is N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide is CN1CCC(COc2ccnc3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)C1.
What is the InChIKey of N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is OJLMMUVRFABXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-25-10-8-16(13-25)14-28-19-7-9-22-21-20(19)18(12-23-21)17-5-3-15(4-6-17)11-24-29(2,26)27/h3-7,9,12,16,24H,8,10-11,13-14H2,1-2H3,(H,22,23).
What are the key properties of N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(1-methylpyrrolidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 146333143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).