(2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid

C19H20ClN5O3 — CID 69209583

IUPAC(2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid
SMILESCc1c(Cl)cnc2nc(-c3ccc(NC[C@H]4CCCN4C(=O)O)c(O)c3)[nH]c12
InChIInChI=1S/C19H20ClN5O3/c1-10-13(20)9-22-18-16(10)23-17(24-18)11-4-5-14(15(26)7-11)21-8-12-3-2-6-25(12)19(27)28/h4-5,7,9,12,21,26H,2-3,6,8H2,1H3,(H,27,28)(H,22,23,24)/t12-/m1/s1
InChIKeyNOWLBNKLRTVEJL-GFCCVEGCSA-N
MW401.85 g/mol
LogP3.85
Rot. Bonds4

About (2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid

(2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 69209583) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is (2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID69209583
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name(2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid
SMILESCc1c(Cl)cnc2nc(-c3ccc(NC[C@H]4CCCN4C(=O)O)c(O)c3)[nH]c12
InChIInChI=1S/C19H20ClN5O3/c1-10-13(20)9-22-18-16(10)23-17(24-18)11-4-5-14(15(26)7-11)21-8-12-3-2-6-25(12)19(27)28/h4-5,7,9,12,21,26H,2-3,6,8H2,1H3,(H,27,28)(H,22,23,24)/t12-/m1/s1
InChIKeyNOWLBNKLRTVEJL-GFCCVEGCSA-N
XLogP3.85
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid (CID 69209583) is (2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid is Cc1c(Cl)cnc2nc(-c3ccc(NC[C@H]4CCCN4C(=O)O)c(O)c3)[nH]c12.
What is the InChIKey of (2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NOWLBNKLRTVEJL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-10-13(20)9-22-18-16(10)23-17(24-18)11-4-5-14(15(26)7-11)21-8-12-3-2-6-25(12)19(27)28/h4-5,7,9,12,21,26H,2-3,6,8H2,1H3,(H,27,28)(H,22,23,24)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 401.85 g/mol, XLogP of 3.85, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(6-chloro-7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-hydroxyanilino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69209583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).