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

C29H32F3N3O3S — CID 118282319

IUPAC(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H32F3N3O3S/c1-5-39(37,38)24-12-8-20(9-13-24)15-34-28(36)22-14-25-19(4)35(27(18(2)3)26(25)33-16-22)17-21-6-10-23(11-7-21)29(30,31)32/h6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,34,36)/t19-,27-/m0/s1
InChIKeyWTCAAPUABVDGPL-PPHZAIPVSA-N
MW559.65 g/mol
LogP6.10
Rot. Bonds8

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

(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282319) has the molecular formula C29H32F3N3O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is (5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282319
Molecular FormulaC29H32F3N3O3S
Molecular Weight559.65 g/mol
Exact Mass559.21
IUPAC Name(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H32F3N3O3S/c1-5-39(37,38)24-12-8-20(9-13-24)15-34-28(36)22-14-25-19(4)35(27(18(2)3)26(25)33-16-22)17-21-6-10-23(11-7-21)29(30,31)32/h6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,34,36)/t19-,27-/m0/s1
InChIKeyWTCAAPUABVDGPL-PPHZAIPVSA-N
XLogP6.10
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]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 (5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282319) is (5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)[C@H](C)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is WTCAAPUABVDGPL-PPHZAIPVSA-N. The full InChI is InChI=1S/C29H32F3N3O3S/c1-5-39(37,38)24-12-8-20(9-13-24)15-34-28(36)22-14-25-19(4)35(27(18(2)3)26(25)33-16-22)17-21-6-10-23(11-7-21)29(30,31)32/h6-14,16,18-19,27H,5,15,17H2,1-4H3,(H,34,36)/t19-,27-/m0/s1.
What are the key properties of (5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).