(2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide

C16H22N4O4S — CID 97229365

IUPAC(2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide
SMILESCc1nn(C)c2ncc(NC(=O)[C@H](C)S(=O)(=O)C3CCOCC3)cc12
InChIInChI=1S/C16H22N4O4S/c1-10-14-8-12(9-17-15(14)20(3)19-10)18-16(21)11(2)25(22,23)13-4-6-24-7-5-13/h8-9,11,13H,4-7H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyXILJCQYJRBCZIC-NSHDSACASA-N
MW366.44 g/mol
LogP1.20
Rot. Bonds4

About (2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide

(2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide (PubChem CID 97229365) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide
PubChem CID97229365
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name(2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide
SMILESCc1nn(C)c2ncc(NC(=O)[C@H](C)S(=O)(=O)C3CCOCC3)cc12
InChIInChI=1S/C16H22N4O4S/c1-10-14-8-12(9-17-15(14)20(3)19-10)18-16(21)11(2)25(22,23)13-4-6-24-7-5-13/h8-9,11,13H,4-7H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyXILJCQYJRBCZIC-NSHDSACASA-N
XLogP1.20
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide?
The IUPAC name of (2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide (CID 97229365) is (2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide.
What is the SMILES notation for (2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide?
The canonical SMILES for (2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide is Cc1nn(C)c2ncc(NC(=O)[C@H](C)S(=O)(=O)C3CCOCC3)cc12.
What is the InChIKey of (2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide?
The InChIKey is XILJCQYJRBCZIC-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-10-14-8-12(9-17-15(14)20(3)19-10)18-16(21)11(2)25(22,23)13-4-6-24-7-5-13/h8-9,11,13H,4-7H2,1-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide?
(2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide has a molecular weight of 366.44 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide is sourced from PubChem (CID 97229365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).