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

C26H34BrN3O3S — CID 54649888

IUPAC(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NC3CCCCC3)nc(-c3cccc(Br)c3)c2[C@H]1CCO
InChIInChI=1S/C26H34BrN3O3S/c1-26(2,3)34(33)30-16-18-15-21(25(32)28-20-10-5-4-6-11-20)29-24(23(18)22(30)12-13-31)17-8-7-9-19(27)14-17/h7-9,14-15,20,22,31H,4-6,10-13,16H2,1-3H3,(H,28,32)/t22-,34-/m1/s1
InChIKeyGOUONEUIFNIXIX-GMWXTNTRSA-N
MW548.55 g/mol
LogP5.27
Rot. Bonds6

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

(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 54649888) has the molecular formula C26H34BrN3O3S and a molecular weight of 548.55 g/mol. Its IUPAC name is (3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID54649888
Molecular FormulaC26H34BrN3O3S
Molecular Weight548.55 g/mol
Exact Mass547.15
IUPAC Name(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NC3CCCCC3)nc(-c3cccc(Br)c3)c2[C@H]1CCO
InChIInChI=1S/C26H34BrN3O3S/c1-26(2,3)34(33)30-16-18-15-21(25(32)28-20-10-5-4-6-11-20)29-24(23(18)22(30)12-13-31)17-8-7-9-19(27)14-17/h7-9,14-15,20,22,31H,4-6,10-13,16H2,1-3H3,(H,28,32)/t22-,34-/m1/s1
InChIKeyGOUONEUIFNIXIX-GMWXTNTRSA-N
XLogP5.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-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)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 54649888) is (3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NC3CCCCC3)nc(-c3cccc(Br)c3)c2[C@H]1CCO.
What is the InChIKey of (3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is GOUONEUIFNIXIX-GMWXTNTRSA-N. The full InChI is InChI=1S/C26H34BrN3O3S/c1-26(2,3)34(33)30-16-18-15-21(25(32)28-20-10-5-4-6-11-20)29-24(23(18)22(30)12-13-31)17-8-7-9-19(27)14-17/h7-9,14-15,20,22,31H,4-6,10-13,16H2,1-3H3,(H,28,32)/t22-,34-/m1/s1.
What are the key properties of (3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 548.55 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 54649888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).