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

C26H33F3N4O5S — CID 121290657

IUPAC(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]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[C@H]1CC[C@H](C(F)(F)F)OC1
InChIInChI=1S/C26H33F3N4O5S/c1-3-22-24-18(13-33(22)12-16-5-8-23(38-15-16)26(27,28)29)9-17(10-31-24)25(35)32-21(14-34)20-7-6-19(11-30-20)39(36,37)4-2/h6-7,9-11,16,21-23,34H,3-5,8,12-15H2,1-2H3,(H,32,35)/t16-,21+,22+,23-/m1/s1
InChIKeyACAKRMFKIXEPKR-FBAPQVDSSA-N
MW570.63 g/mol
LogP3.36
Rot. Bonds9

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

(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 121290657) has the molecular formula C26H33F3N4O5S and a molecular weight of 570.63 g/mol. Its IUPAC name is (7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID121290657
Molecular FormulaC26H33F3N4O5S
Molecular Weight570.63 g/mol
Exact Mass570.21
IUPAC Name(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]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[C@H]1CC[C@H](C(F)(F)F)OC1
InChIInChI=1S/C26H33F3N4O5S/c1-3-22-24-18(13-33(22)12-16-5-8-23(38-15-16)26(27,28)29)9-17(10-31-24)25(35)32-21(14-34)20-7-6-19(11-30-20)39(36,37)4-2/h6-7,9-11,16,21-23,34H,3-5,8,12-15H2,1-2H3,(H,32,35)/t16-,21+,22+,23-/m1/s1
InChIKeyACAKRMFKIXEPKR-FBAPQVDSSA-N
XLogP3.36
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 121290657) is (7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]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[C@H]1CC[C@H](C(F)(F)F)OC1.
What is the InChIKey of (7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is ACAKRMFKIXEPKR-FBAPQVDSSA-N. The full InChI is InChI=1S/C26H33F3N4O5S/c1-3-22-24-18(13-33(22)12-16-5-8-23(38-15-16)26(27,28)29)9-17(10-31-24)25(35)32-21(14-34)20-7-6-19(11-30-20)39(36,37)4-2/h6-7,9-11,16,21-23,34H,3-5,8,12-15H2,1-2H3,(H,32,35)/t16-,21+,22+,23-/m1/s1.
What are the key properties of (7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 570.63 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121290657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).