(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C20H26N4O4S — CID 135301504

IUPAC(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC[C@@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1C
InChIInChI=1S/C20H26N4O4S/c1-4-18-19-14(11-24(18)3)8-13(9-22-19)20(26)23-17(12-25)16-7-6-15(10-21-16)29(27,28)5-2/h6-10,17-18,25H,4-5,11-12H2,1-3H3,(H,23,26)/t17-,18+/m0/s1
InChIKeyBEOQMFWZJAAOCJ-ZWKOTPCHSA-N
MW418.52 g/mol
LogP1.63
Rot. Bonds7

About (7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 135301504) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is (7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID135301504
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC[C@@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1C
InChIInChI=1S/C20H26N4O4S/c1-4-18-19-14(11-24(18)3)8-13(9-22-19)20(26)23-17(12-25)16-7-6-15(10-21-16)29(27,28)5-2/h6-10,17-18,25H,4-5,11-12H2,1-3H3,(H,23,26)/t17-,18+/m0/s1
InChIKeyBEOQMFWZJAAOCJ-ZWKOTPCHSA-N
XLogP1.63
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 135301504) is (7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC[C@@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)cc2CN1C.
What is the InChIKey of (7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is BEOQMFWZJAAOCJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-4-18-19-14(11-24(18)3)8-13(9-22-19)20(26)23-17(12-25)16-7-6-15(10-21-16)29(27,28)5-2/h6-10,17-18,25H,4-5,11-12H2,1-3H3,(H,23,26)/t17-,18+/m0/s1.
What are the key properties of (7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 135301504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).