[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone

C18H19N5O3S — CID 24750178

IUPAC[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccn2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C18H19N5O3S/c1-13-12-22(18(24)15-6-2-3-7-19-15)9-10-23(13)27(25,26)16-11-21-17-14(16)5-4-8-20-17/h2-8,11,13H,9-10,12H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeySVTUHBOSNIGMNL-CYBMUJFWSA-N
MW385.45 g/mol
LogP1.49
Rot. Bonds3

About [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone

[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 24750178) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID24750178
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccn2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C18H19N5O3S/c1-13-12-22(18(24)15-6-2-3-7-19-15)9-10-23(13)27(25,26)16-11-21-17-14(16)5-4-8-20-17/h2-8,11,13H,9-10,12H2,1H3,(H,20,21)/t13-/m1/s1
InChIKeySVTUHBOSNIGMNL-CYBMUJFWSA-N
XLogP1.49
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone (CID 24750178) is [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone is C[C@@H]1CN(C(=O)c2ccccn2)CCN1S(=O)(=O)c1c[nH]c2ncccc12.
What is the InChIKey of [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is SVTUHBOSNIGMNL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-13-12-22(18(24)15-6-2-3-7-19-15)9-10-23(13)27(25,26)16-11-21-17-14(16)5-4-8-20-17/h2-8,11,13H,9-10,12H2,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone?
[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 385.45 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 24750178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).