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

C25H30N4O3S — CID 139550111

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
SMILESCn1cc(-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
InChIKeySQRWBDFDYSVRLN-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.29
Rot. Bonds5

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

N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide (PubChem CID 139550111) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
PubChem CID139550111
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
SMILESCn1cc(-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
InChIKeySQRWBDFDYSVRLN-UHFFFAOYSA-N
XLogP4.29
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide (CID 139550111) is N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide is Cn1cc(-c2cc(NS(C)(=O)=O)ccc2NC23CC4CC(CC(C4)C2)C3)c2cc[nH]c2c1=O.
What is the InChIKey of N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide?
The InChIKey is SQRWBDFDYSVRLN-UHFFFAOYSA-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.
What are the key properties of N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide?
N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide has a molecular weight of 466.61 g/mol, XLogP of 4.29, 5 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-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 139550111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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