N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide

C25H30N4O3S — CID 153346891

IUPACN-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide
SMILES[2H]C([2H])([2H])n1cc(-c2cc(NS(C)(=O)=O)ccc2NC23CC4CC(CC(C4)C2)C3)c2cc[nH]c2c1=O
InChIInChI=1S/C25H30N4O3S/c1-29-14-21(19-5-6-26-23(19)24(29)30)20-10-18(28-33(2,31)32)3-4-22(20)27-25-11-15-7-16(12-25)9-17(8-15)13-25/h3-6,10,14-17,26-28H,7-9,11-13H2,1-2H3/i1D3
InChIKeySQRWBDFDYSVRLN-FIBGUPNXSA-N
MW469.63 g/mol
LogP4.29
Rot. Bonds6

About N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide

N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide (PubChem CID 153346891) has the molecular formula C25H30N4O3S and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide
PubChem CID153346891
Molecular FormulaC25H30N4O3S
Molecular Weight469.63 g/mol
Exact Mass469.22
IUPAC NameN-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide
SMILES[2H]C([2H])([2H])n1cc(-c2cc(NS(C)(=O)=O)ccc2NC23CC4CC(CC(C4)C2)C3)c2cc[nH]c2c1=O
InChIInChI=1S/C25H30N4O3S/c1-29-14-21(19-5-6-26-23(19)24(29)30)20-10-18(28-33(2,31)32)3-4-22(20)27-25-11-15-7-16(12-25)9-17(8-15)13-25/h3-6,10,14-17,26-28H,7-9,11-13H2,1-2H3/i1D3
InChIKeySQRWBDFDYSVRLN-FIBGUPNXSA-N
XLogP4.29
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 139550111
N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 139549556
N-[4-(4,4-difluorocyclohexyl)oxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617461
[3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate
CID 139549735
4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227144
4-[2-(2-azaspiro[3.3]heptan-2-yl)-5-methylsulfonylphenyl]-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 153396305
4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549468
6-[4-methylsulfonyl-2-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 153396311
N-[4-(2-azaspiro[3.3]heptan-2-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]butane-1-sulfonamide
CID 153396332
4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549498
4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 158024011
4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549668

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide (CID 153346891) is N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide is [2H]C([2H])([2H])n1cc(-c2cc(NS(C)(=O)=O)ccc2NC23CC4CC(CC(C4)C2)C3)c2cc[nH]c2c1=O.
What is the InChIKey of N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide?
The InChIKey is SQRWBDFDYSVRLN-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-29-14-21(19-5-6-26-23(19)24(29)30)20-10-18(28-33(2,31)32)3-4-22(20)27-25-11-15-7-16(12-25)9-17(8-15)13-25/h3-6,10,14-17,26-28H,7-9,11-13H2,1-2H3/i1D3.
What are the key properties of N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide?
N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide has a molecular weight of 469.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 153346891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).