(3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid

C20H17ClN4O2 — CID 118917231

IUPAC(3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESN#Cc1ccc(-c2cc3c(ccn3C[C@H]3CCN(C(=O)O)C3)nc2Cl)cc1
InChIInChI=1S/C20H17ClN4O2/c21-19-16(15-3-1-13(10-22)2-4-15)9-18-17(23-19)6-8-24(18)11-14-5-7-25(12-14)20(26)27/h1-4,6,8-9,14H,5,7,11-12H2,(H,26,27)/t14-/m1/s1
InChIKeySCYUZDUGJGGERV-CQSZACIVSA-N
MW380.84 g/mol
LogP4.23
Rot. Bonds3

About (3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid

(3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 118917231) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is (3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID118917231
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name(3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESN#Cc1ccc(-c2cc3c(ccn3C[C@H]3CCN(C(=O)O)C3)nc2Cl)cc1
InChIInChI=1S/C20H17ClN4O2/c21-19-16(15-3-1-13(10-22)2-4-15)9-18-17(23-19)6-8-24(18)11-14-5-7-25(12-14)20(26)27/h1-4,6,8-9,14H,5,7,11-12H2,(H,26,27)/t14-/m1/s1
InChIKeySCYUZDUGJGGERV-CQSZACIVSA-N
XLogP4.23
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid (CID 118917231) is (3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid is N#Cc1ccc(-c2cc3c(ccn3C[C@H]3CCN(C(=O)O)C3)nc2Cl)cc1.
What is the InChIKey of (3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SCYUZDUGJGGERV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c21-19-16(15-3-1-13(10-22)2-4-15)9-18-17(23-19)6-8-24(18)11-14-5-7-25(12-14)20(26)27/h1-4,6,8-9,14H,5,7,11-12H2,(H,26,27)/t14-/m1/s1.
What are the key properties of (3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid?
(3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 380.84 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-chloro-6-(4-cyanophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118917231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).