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

C29H34FN3O3S — CID 51361575

IUPAC(3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCCCNC(=O)c1cc2c(c(-c3cccc(-c4ccc(F)cc4)c3)n1)[C@H](CCO)N(S(=O)C(C)(C)C)C2
InChIInChI=1S/C29H34FN3O3S/c1-5-14-31-28(35)24-17-22-18-33(37(36)29(2,3)4)25(13-15-34)26(22)27(32-24)21-8-6-7-20(16-21)19-9-11-23(30)12-10-19/h6-12,16-17,25,34H,5,13-15,18H2,1-4H3,(H,31,35)/t25-,37?/m0/s1
InChIKeyHVPPUANJBVTFMA-OAWRCXNGSA-N
MW523.67 g/mol
LogP5.40
Rot. Bonds8

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

(3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 51361575) has the molecular formula C29H34FN3O3S and a molecular weight of 523.67 g/mol. Its IUPAC name is (3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID51361575
Molecular FormulaC29H34FN3O3S
Molecular Weight523.67 g/mol
Exact Mass523.23
IUPAC Name(3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCCCNC(=O)c1cc2c(c(-c3cccc(-c4ccc(F)cc4)c3)n1)[C@H](CCO)N(S(=O)C(C)(C)C)C2
InChIInChI=1S/C29H34FN3O3S/c1-5-14-31-28(35)24-17-22-18-33(37(36)29(2,3)4)25(13-15-34)26(22)27(32-24)21-8-6-7-20(16-21)19-9-11-23(30)12-10-19/h6-12,16-17,25,34H,5,13-15,18H2,1-4H3,(H,31,35)/t25-,37?/m0/s1
InChIKeyHVPPUANJBVTFMA-OAWRCXNGSA-N
XLogP5.40
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 51361575) is (3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CCCNC(=O)c1cc2c(c(-c3cccc(-c4ccc(F)cc4)c3)n1)[C@H](CCO)N(S(=O)C(C)(C)C)C2.
What is the InChIKey of (3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is HVPPUANJBVTFMA-OAWRCXNGSA-N. The full InChI is InChI=1S/C29H34FN3O3S/c1-5-14-31-28(35)24-17-22-18-33(37(36)29(2,3)4)25(13-15-34)26(22)27(32-24)21-8-6-7-20(16-21)19-9-11-23(30)12-10-19/h6-12,16-17,25,34H,5,13-15,18H2,1-4H3,(H,31,35)/t25-,37?/m0/s1.
What are the key properties of (3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3S)-2-tert-butylsulfinyl-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 523.67 g/mol, XLogP of 5.40, 8 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-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 51361575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).