N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

C22H28N6O4S — CID 169441750

IUPACN-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
SMILES[2H]C1([2H])N(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)C([2H])([2H])C([2H])([2H])N(c2[nH]c(=O)ccc2NC(C)C)C1([2H])[2H]
InChIInChI=1S/C22H28N6O4S/c1-14(2)23-18-6-7-20(29)25-21(18)27-8-10-28(11-9-27)22(30)19-13-15-12-16(26-33(3,31)32)4-5-17(15)24-19/h4-7,12-14,23-24,26H,8-11H2,1-3H3,(H,25,29)/i8D2,9D2,10D2,11D2
InChIKeyXJERELUGQMAAEH-JNJBWJDISA-N
MW480.62 g/mol
LogP2.01
Rot. Bonds6

About N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide (PubChem CID 169441750) has the molecular formula C22H28N6O4S and a molecular weight of 480.62 g/mol. Its IUPAC name is N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
PubChem CID169441750
Molecular FormulaC22H28N6O4S
Molecular Weight480.62 g/mol
Exact Mass480.24
IUPAC NameN-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
SMILES[2H]C1([2H])N(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)C([2H])([2H])C([2H])([2H])N(c2[nH]c(=O)ccc2NC(C)C)C1([2H])[2H]
InChIInChI=1S/C22H28N6O4S/c1-14(2)23-18-6-7-20(29)25-21(18)27-8-10-28(11-9-27)22(30)19-13-15-12-16(26-33(3,31)32)4-5-17(15)24-19/h4-7,12-14,23-24,26H,8-11H2,1-3H3,(H,25,29)/i8D2,9D2,10D2,11D2
InChIKeyXJERELUGQMAAEH-JNJBWJDISA-N
XLogP2.01
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 11970150
9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 3006568
3,4,5-trimethyl-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-carboxamide
CID 21477610
N-[2-[4-[[3-(methoxymethyl)-2-pyridinyl]methylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 21147801
4-benzyl-N-[2-[3-(propan-2-ylamino)-4-pyridin-2-ylpiperazine-1-carbonyl]-1H-indol-5-yl]piperazine-1-sulfonamide
CID 23192216
piperidin-1-yl-[5-[(1-propan-2-ylpyrrolidin-3-yl)amino]-1H-indol-2-yl]methanone;dihydrochloride
CID 11568100
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-2-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 121356327
7-(5-chloro-1H-indole-2-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113390
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 137362096
bis(N-[2-[4-[3-[2-diethoxyphosphorylethyl(propan-2-yl)amino]-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide);3-diethoxyphosphorylprop-1-ene;ethoxy-[2-[5-(methanesulfonamido)-2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]indol-1-yl]ethyl]-oxophosphanium;methane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 159462642
(4,4-difluoropiperidin-1-yl)-[5-[(1-propan-2-ylpiperidin-4-yl)amino]-1H-indol-2-yl]methanone
CID 11538675

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?
The IUPAC name of N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide (CID 169441750) is N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide is [2H]C1([2H])N(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)C([2H])([2H])C([2H])([2H])N(c2[nH]c(=O)ccc2NC(C)C)C1([2H])[2H].
What is the InChIKey of N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?
The InChIKey is XJERELUGQMAAEH-JNJBWJDISA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-14(2)23-18-6-7-20(29)25-21(18)27-8-10-28(11-9-27)22(30)19-13-15-12-16(26-33(3,31)32)4-5-17(15)24-19/h4-7,12-14,23-24,26H,8-11H2,1-3H3,(H,25,29)/i8D2,9D2,10D2,11D2.
What are the key properties of N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?
N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide has a molecular weight of 480.62 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 169441750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).