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

C33H39N5O3S — CID 54649470

IUPAC(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO
InChIInChI=1S/C33H39N5O3S/c1-33(2,3)42(41)38-22-27-20-28(32(40)35-13-16-37-14-4-5-15-37)36-31(30(27)29(38)12-17-39)26-11-7-10-25(19-26)24-9-6-8-23(18-24)21-34/h6-11,18-20,29,39H,4-5,12-17,22H2,1-3H3,(H,35,40)/t29-,42-/m1/s1
InChIKeyRNFNRXMTASYMQO-LIIBOVGXSA-N
MW585.77 g/mol
LogP4.81
Rot. Bonds9

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

(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 54649470) has the molecular formula C33H39N5O3S and a molecular weight of 585.77 g/mol. Its IUPAC name is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID54649470
Molecular FormulaC33H39N5O3S
Molecular Weight585.77 g/mol
Exact Mass585.28
IUPAC Name(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO
InChIInChI=1S/C33H39N5O3S/c1-33(2,3)42(41)38-22-27-20-28(32(40)35-13-16-37-14-4-5-15-37)36-31(30(27)29(38)12-17-39)26-11-7-10-25(19-26)24-9-6-8-23(18-24)21-34/h6-11,18-20,29,39H,4-5,12-17,22H2,1-3H3,(H,35,40)/t29-,42-/m1/s1
InChIKeyRNFNRXMTASYMQO-LIIBOVGXSA-N
XLogP4.81
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.77
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 54649470) is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCCN3CCCC3)nc(-c3cccc(-c4cccc(C#N)c4)c3)c2[C@H]1CCO.
What is the InChIKey of (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is RNFNRXMTASYMQO-LIIBOVGXSA-N. The full InChI is InChI=1S/C33H39N5O3S/c1-33(2,3)42(41)38-22-27-20-28(32(40)35-13-16-37-14-4-5-15-37)36-31(30(27)29(38)12-17-39)26-11-7-10-25(19-26)24-9-6-8-23(18-24)21-34/h6-11,18-20,29,39H,4-5,12-17,22H2,1-3H3,(H,35,40)/t29-,42-/m1/s1.
What are the key properties of (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 585.77 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 54649470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).