(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C28H29F4N3O3S — CID 51361572

IUPAC(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)S(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@@H]1CCO
InChIInChI=1S/C28H29F4N3O3S/c1-27(2,3)39(38)35-15-20-14-22(26(37)33-16-28(30,31)32)34-25(24(20)23(35)10-11-36)19-8-4-6-17(12-19)18-7-5-9-21(29)13-18/h4-9,12-14,23,36H,10-11,15-16H2,1-3H3,(H,33,37)/t23-,39?/m0/s1
InChIKeyWZDAFVZLMKVKDS-IERUPTGBSA-N
MW563.62 g/mol
LogP5.55
Rot. Bonds7

About (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 51361572) has the molecular formula C28H29F4N3O3S and a molecular weight of 563.62 g/mol. Its IUPAC name is (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID51361572
Molecular FormulaC28H29F4N3O3S
Molecular Weight563.62 g/mol
Exact Mass563.19
IUPAC Name(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)S(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@@H]1CCO
InChIInChI=1S/C28H29F4N3O3S/c1-27(2,3)39(38)35-15-20-14-22(26(37)33-16-28(30,31)32)34-25(24(20)23(35)10-11-36)19-8-4-6-17(12-19)18-7-5-9-21(29)13-18/h4-9,12-14,23,36H,10-11,15-16H2,1-3H3,(H,33,37)/t23-,39?/m0/s1
InChIKeyWZDAFVZLMKVKDS-IERUPTGBSA-N
XLogP5.55
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 51361572) is (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)S(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@@H]1CCO.
What is the InChIKey of (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is WZDAFVZLMKVKDS-IERUPTGBSA-N. The full InChI is InChI=1S/C28H29F4N3O3S/c1-27(2,3)39(38)35-15-20-14-22(26(37)33-16-28(30,31)32)34-25(24(20)23(35)10-11-36)19-8-4-6-17(12-19)18-7-5-9-21(29)13-18/h4-9,12-14,23,36H,10-11,15-16H2,1-3H3,(H,33,37)/t23-,39?/m0/s1.
What are the key properties of (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 51361572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).