N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide

C26H32N6O4S — CID 121252161

IUPACN-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])[C@@H]1CN(c2nc(-c3ccc(OC(C)C)nc3)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1([2H])[2H]
InChIInChI=1S/C26H32N6O4S/c1-16(2)36-22-11-8-18(14-29-22)20-10-9-19(24(30-20)32-15-17(3)13-26(32,4)5)25(33)31-37(34,35)21-7-6-12-28-23(21)27/h6-12,14,16-17H,13,15H2,1-5H3,(H2,27,28)(H,31,33)/t17-/m0/s1/i3D3,13D2
InChIKeyMALIOMUREQRYCZ-MMKWWFBISA-N
MW529.68 g/mol
LogP3.65
Rot. Bonds8

About N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide

N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 121252161) has the molecular formula C26H32N6O4S and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
PubChem CID121252161
Molecular FormulaC26H32N6O4S
Molecular Weight529.68 g/mol
Exact Mass529.25
IUPAC NameN-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])[C@@H]1CN(c2nc(-c3ccc(OC(C)C)nc3)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1([2H])[2H]
InChIInChI=1S/C26H32N6O4S/c1-16(2)36-22-11-8-18(14-29-22)20-10-9-19(24(30-20)32-15-17(3)13-26(32,4)5)25(33)31-37(34,35)21-7-6-12-28-23(21)27/h6-12,14,16-17H,13,15H2,1-5H3,(H2,27,28)(H,31,33)/t17-/m0/s1/i3D3,13D2
InChIKeyMALIOMUREQRYCZ-MMKWWFBISA-N
XLogP3.65
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide (CID 121252161) is N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide is [2H]C([2H])([2H])[C@@H]1CN(c2nc(-c3ccc(OC(C)C)nc3)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1([2H])[2H].
What is the InChIKey of N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is MALIOMUREQRYCZ-MMKWWFBISA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-16(2)36-22-11-8-18(14-29-22)20-10-9-19(24(30-20)32-15-17(3)13-26(32,4)5)25(33)31-37(34,35)21-7-6-12-28-23(21)27/h6-12,14,16-17H,13,15H2,1-5H3,(H2,27,28)(H,31,33)/t17-/m0/s1/i3D3,13D2.
What are the key properties of N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide?
N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 529.68 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-pyridinyl)sulfonyl]-2-[(4S)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)pyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 121252161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).