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

C27H35F3N4O5S — CID 126705156

IUPAC(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@@H](C(F)(F)F)OC2)[C@H]3C(C)C)nc1
InChIInChI=1S/C27H35F3N4O5S/c1-4-40(37,38)20-6-7-21(31-11-20)22(14-35)33-26(36)18-9-19-13-34(25(16(2)3)24(19)32-10-18)12-17-5-8-23(39-15-17)27(28,29)30/h6-7,9-11,16-17,22-23,25,35H,4-5,8,12-15H2,1-3H3,(H,33,36)/t17-,22-,23-,25-/m0/s1
InChIKeyLDLHJPMWLJTGDW-CFZKCAPKSA-N
MW584.66 g/mol
LogP3.60
Rot. Bonds9

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

(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 126705156) has the molecular formula C27H35F3N4O5S and a molecular weight of 584.66 g/mol. Its IUPAC name is (7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID126705156
Molecular FormulaC27H35F3N4O5S
Molecular Weight584.66 g/mol
Exact Mass584.23
IUPAC Name(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@@H](C(F)(F)F)OC2)[C@H]3C(C)C)nc1
InChIInChI=1S/C27H35F3N4O5S/c1-4-40(37,38)20-6-7-21(31-11-20)22(14-35)33-26(36)18-9-19-13-34(25(16(2)3)24(19)32-10-18)12-17-5-8-23(39-15-17)27(28,29)30/h6-7,9-11,16-17,22-23,25,35H,4-5,8,12-15H2,1-3H3,(H,33,36)/t17-,22-,23-,25-/m0/s1
InChIKeyLDLHJPMWLJTGDW-CFZKCAPKSA-N
XLogP3.60
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-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)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 126705156) is (7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(C[C@@H]2CC[C@@H](C(F)(F)F)OC2)[C@H]3C(C)C)nc1.
What is the InChIKey of (7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is LDLHJPMWLJTGDW-CFZKCAPKSA-N. The full InChI is InChI=1S/C27H35F3N4O5S/c1-4-40(37,38)20-6-7-21(31-11-20)22(14-35)33-26(36)18-9-19-13-34(25(16(2)3)24(19)32-10-18)12-17-5-8-23(39-15-17)27(28,29)30/h6-7,9-11,16-17,22-23,25,35H,4-5,8,12-15H2,1-3H3,(H,33,36)/t17-,22-,23-,25-/m0/s1.
What are the key properties of (7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 584.66 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 126705156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).