(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C28H31F2N3O4S — CID 118282298

IUPAC(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(OC(F)F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C28H31F2N3O4S/c1-4-38(35,36)24-11-7-19(8-12-24)14-32-27(34)21-13-22-17-33(26(18(2)3)25(22)31-15-21)16-20-5-9-23(10-6-20)37-28(29)30/h5-13,15,18,26,28H,4,14,16-17H2,1-3H3,(H,32,34)/t26-/m0/s1
InChIKeyKWZXYIATROTWHB-SANMLTNESA-N
MW543.64 g/mol
LogP5.12
Rot. Bonds10

About (7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282298) has the molecular formula C28H31F2N3O4S and a molecular weight of 543.64 g/mol. Its IUPAC name is (7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282298
Molecular FormulaC28H31F2N3O4S
Molecular Weight543.64 g/mol
Exact Mass543.20
IUPAC Name(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(OC(F)F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C28H31F2N3O4S/c1-4-38(35,36)24-11-7-19(8-12-24)14-32-27(34)21-13-22-17-33(26(18(2)3)25(22)31-15-21)16-20-5-9-23(10-6-20)37-28(29)30/h5-13,15,18,26,28H,4,14,16-17H2,1-3H3,(H,32,34)/t26-/m0/s1
InChIKeyKWZXYIATROTWHB-SANMLTNESA-N
XLogP5.12
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-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)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282298) is (7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(OC(F)F)cc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is KWZXYIATROTWHB-SANMLTNESA-N. The full InChI is InChI=1S/C28H31F2N3O4S/c1-4-38(35,36)24-11-7-19(8-12-24)14-32-27(34)21-13-22-17-33(26(18(2)3)25(22)31-15-21)16-20-5-9-23(10-6-20)37-28(29)30/h5-13,15,18,26,28H,4,14,16-17H2,1-3H3,(H,32,34)/t26-/m0/s1.
What are the key properties of (7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-[[4-(difluoromethoxy)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).