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

C28H28F3N3O4S — CID 118282321

IUPAC(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C28H28F3N3O4S/c1-4-39(37,38)22-11-7-18(8-12-22)14-33-26(35)20-13-23-24(32-15-20)25(17(2)3)34(27(23)36)16-19-5-9-21(10-6-19)28(29,30)31/h5-13,15,17,25H,4,14,16H2,1-3H3,(H,33,35)/t25-/m0/s1
InChIKeyPHSQWBBWKDLQOX-VWLOTQADSA-N
MW559.61 g/mol
LogP5.18
Rot. Bonds8

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

(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282321) has the molecular formula C28H28F3N3O4S and a molecular weight of 559.61 g/mol. Its IUPAC name is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282321
Molecular FormulaC28H28F3N3O4S
Molecular Weight559.61 g/mol
Exact Mass559.18
IUPAC Name(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
InChIInChI=1S/C28H28F3N3O4S/c1-4-39(37,38)22-11-7-18(8-12-22)14-33-26(35)20-13-23-24(32-15-20)25(17(2)3)34(27(23)36)16-19-5-9-21(10-6-19)28(29,30)31/h5-13,15,17,25H,4,14,16H2,1-3H3,(H,33,35)/t25-/m0/s1
InChIKeyPHSQWBBWKDLQOX-VWLOTQADSA-N
XLogP5.18
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282321) is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.
What is the InChIKey of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is PHSQWBBWKDLQOX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28F3N3O4S/c1-4-39(37,38)22-11-7-18(8-12-22)14-33-26(35)20-13-23-24(32-15-20)25(17(2)3)34(27(23)36)16-19-5-9-21(10-6-19)28(29,30)31/h5-13,15,17,25H,4,14,16H2,1-3H3,(H,33,35)/t25-/m0/s1.
What are the key properties of (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).