Question 1

What is the IUPAC name of 3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine?

Accepted Answer

The IUPAC name of 3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine (CID 159196489) is 3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine.

Question 2

What is the SMILES notation for 3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine?

Accepted Answer

The canonical SMILES for 3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine is CN1CCCC1CCN.[2H]C([2H])(CC)c1nn(C([2H])([2H])[2H])c(C(N)=O)c1NC(=O)c1cc(S(=O)(=O)Cl)ccc1OCCC.[2H]C([2H])(CC)c1nn(C([2H])([2H])[2H])c(C(N)=O)c1NC(=O)c1cc(S(=O)(=O)NCCC2CCCN2C)ccc1OCCC.

Question 3

What is the InChIKey of 3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine?

Accepted Answer

The InChIKey is KOSOAQIVOCENLZ-CPVQVUPESA-N. The full InChI is InChI=1S/C25H38N6O5S.C18H23ClN4O5S.C7H16N2/c1-5-8-20-22(23(24(26)32)31(4)29-20)28-25(33)19-16-18(10-11-21(19)36-15-6-2)37(34,35)27-13-12-17-9-7-14-30(17)3;1-4-6-13-15(16(17(20)24)23(3)22-13)21-18(25)12-10-11(29(19,26)27)7-8-14(12)28-9-5-2;1-9-6-2-3-7(9)4-5-8/h10-11,16-17,27H,5-9,12-15H2,1-4H3,(H2,26,32)(H,28,33);7-8,10H,4-6,9H2,1-3H3,(H2,20,24)(H,21,25);7H,2-6,8H2,1H3/i4D3,8D2;3D3,6D2;.

Question 4

What are the key properties of 3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine?

Accepted Answer

3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine has a molecular weight of 1115.89 g/mol, XLogP of 5.14, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine is sourced from PubChem (CID 159196489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine
PubChem CID	159196489
Molecular Formula	C50H77ClN12O10S2
Molecular Weight	1115.89 g/mol
Exact Mass	1114.56
IUPAC Name	3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine
SMILES	CN1CCCC1CCN.[2H]C([2H])(CC)c1nn(C([2H])([2H])[2H])c(C(N)=O)c1NC(=O)c1cc(S(=O)(=O)Cl)ccc1OCCC.[2H]C([2H])(CC)c1nn(C([2H])([2H])[2H])c(C(N)=O)c1NC(=O)c1cc(S(=O)(=O)NCCC2CCCN2C)ccc1OCCC
InChI	InChI=1S/C25H38N6O5S.C18H23ClN4O5S.C7H16N2/c1-5-8-20-22(23(24(26)32)31(4)29-20)28-25(33)19-16-18(10-11-21(19)36-15-6-2)37(34,35)27-13-12-17-9-7-14-30(17)3;1-4-6-13-15(16(17(20)24)23(3)22-13)21-18(25)12-10-11(29(19,26)27)7-8-14(12)28-9-5-2;1-9-6-2-3-7(9)4-5-8/h10-11,16-17,27H,5-9,12-15H2,1-4H3,(H2,26,32)(H,28,33);7-8,10H,4-6,9H2,1-3H3,(H2,20,24)(H,21,25);7H,2-6,8H2,1H3/i4D3,8D2;3D3,6D2;
InChIKey	KOSOAQIVOCENLZ-CPVQVUPESA-N
XLogP	5.14
TPSA	311.29 Å²
H-Bond Donors	6
H-Bond Acceptors	17
Rotatable Bonds	26
Heavy Atoms	75
Complexity	—

Rule	Value
MW ≤ 500	1115.89
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

3-[[5-carbamoyl-3-(1,1-dideuteriopropyl)-1-(trideuteriomethyl)pyrazol-4-yl]carbamoyl]-4-propoxybenzenesulfonyl chloride;3-(1,1-dideuteriopropyl)-4-[[5-[2-(1-methylpyrrolidin-2-yl)ethylsulfamoyl]-2-propoxybenzoyl]amino]-1-(trideuteriomethyl)pyrazole-5-carboxamide;2-(1-methylpyrrolidin-2-yl)ethanamine

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions