(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C20H24N6O3S — CID 118720622

IUPAC(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2C(=O)N1c1ccnc2[nH]ccc12
InChIInChI=1S/C20H24N6O3S/c1-13-12-25-18(16(11-23-25)14-5-9-24(10-6-14)30(2,28)29)20(27)26(13)17-4-8-22-19-15(17)3-7-21-19/h3-4,7-8,11,13-14H,5-6,9-10,12H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyAAHSRCQZORMVGS-CYBMUJFWSA-N
MW428.52 g/mol
LogP1.95
Rot. Bonds3

About (6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118720622) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is (6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118720622
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2C(=O)N1c1ccnc2[nH]ccc12
InChIInChI=1S/C20H24N6O3S/c1-13-12-25-18(16(11-23-25)14-5-9-24(10-6-14)30(2,28)29)20(27)26(13)17-4-8-22-19-15(17)3-7-21-19/h3-4,7-8,11,13-14H,5-6,9-10,12H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyAAHSRCQZORMVGS-CYBMUJFWSA-N
XLogP1.95
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118720622) is (6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2C(=O)N1c1ccnc2[nH]ccc12.
What is the InChIKey of (6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is AAHSRCQZORMVGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-13-12-25-18(16(11-23-25)14-5-9-24(10-6-14)30(2,28)29)20(27)26(13)17-4-8-22-19-15(17)3-7-21-19/h3-4,7-8,11,13-14H,5-6,9-10,12H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 428.52 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118720622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).