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

C30H34FN3O3S — CID 54649358

IUPAC(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO
InChIInChI=1S/C30H34FN3O3S/c1-30(2,3)38(37)34-18-21-17-25(29(36)32-22-10-7-11-22)33-28(27(21)26(34)14-15-35)20-9-6-8-19(16-20)23-12-4-5-13-24(23)31/h4-6,8-9,12-13,16-17,22,26,35H,7,10-11,14-15,18H2,1-3H3,(H,32,36)/t26-,38-/m1/s1
InChIKeyPZROTEJUFYWVHW-UOBPVEMNSA-N
MW535.69 g/mol
LogP5.54
Rot. Bonds7

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

(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 54649358) has the molecular formula C30H34FN3O3S and a molecular weight of 535.69 g/mol. Its IUPAC name is (3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID54649358
Molecular FormulaC30H34FN3O3S
Molecular Weight535.69 g/mol
Exact Mass535.23
IUPAC Name(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO
InChIInChI=1S/C30H34FN3O3S/c1-30(2,3)38(37)34-18-21-17-25(29(36)32-22-10-7-11-22)33-28(27(21)26(34)14-15-35)20-9-6-8-19(16-20)23-12-4-5-13-24(23)31/h4-6,8-9,12-13,16-17,22,26,35H,7,10-11,14-15,18H2,1-3H3,(H,32,36)/t26-,38-/m1/s1
InChIKeyPZROTEJUFYWVHW-UOBPVEMNSA-N
XLogP5.54
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 54649358) is (3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NC3CCC3)nc(-c3cccc(-c4ccccc4F)c3)c2[C@H]1CCO.
What is the InChIKey of (3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is PZROTEJUFYWVHW-UOBPVEMNSA-N. The full InChI is InChI=1S/C30H34FN3O3S/c1-30(2,3)38(37)34-18-21-17-25(29(36)32-22-10-7-11-22)33-28(27(21)26(34)14-15-35)20-9-6-8-19(16-20)23-12-4-5-13-24(23)31/h4-6,8-9,12-13,16-17,22,26,35H,7,10-11,14-15,18H2,1-3H3,(H,32,36)/t26-,38-/m1/s1.
What are the key properties of (3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 54649358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).