(2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide

C12H14N4O3S — CID 157493126

IUPAC(2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1S(=O)(=O)C1=NCc2ncccc21
InChIInChI=1S/C12H14N4O3S/c13-11(17)10-4-2-6-16(10)20(18,19)12-8-3-1-5-14-9(8)7-15-12/h1,3,5,10H,2,4,6-7H2,(H2,13,17)/t10-/m0/s1
InChIKeyCDOKZCSJSDIHCU-JTQLQIEISA-N
MW294.34 g/mol
LogP-0.38
Rot. Bonds2

About (2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide

(2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide (PubChem CID 157493126) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is (2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide
PubChem CID157493126
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name(2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1S(=O)(=O)C1=NCc2ncccc21
InChIInChI=1S/C12H14N4O3S/c13-11(17)10-4-2-6-16(10)20(18,19)12-8-3-1-5-14-9(8)7-15-12/h1,3,5,10H,2,4,6-7H2,(H2,13,17)/t10-/m0/s1
InChIKeyCDOKZCSJSDIHCU-JTQLQIEISA-N
XLogP-0.38
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide (CID 157493126) is (2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1S(=O)(=O)C1=NCc2ncccc21.
What is the InChIKey of (2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide?
The InChIKey is CDOKZCSJSDIHCU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N4O3S/c13-11(17)10-4-2-6-16(10)20(18,19)12-8-3-1-5-14-9(8)7-15-12/h1,3,5,10H,2,4,6-7H2,(H2,13,17)/t10-/m0/s1.
What are the key properties of (2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide?
(2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide has a molecular weight of 294.34 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157493126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).