(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

C26H25ClN2O4 — CID 67257879

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cn1
InChIInChI=1S/C26H25ClN2O4/c1-16(2)33-24-14-11-19(15-28-24)17-7-9-18(10-8-17)25(30)29-22(12-13-23(29)26(31)32)20-5-3-4-6-21(20)27/h3-11,14-16,22-23H,12-13H2,1-2H3,(H,31,32)/t22-,23+/m1/s1
InChIKeyBSRBCMWKPPBXTG-PKTZIBPZSA-N
MW464.95 g/mol
LogP5.62
Rot. Bonds6

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257879) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257879
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)Oc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cn1
InChIInChI=1S/C26H25ClN2O4/c1-16(2)33-24-14-11-19(15-28-24)17-7-9-18(10-8-17)25(30)29-22(12-13-23(29)26(31)32)20-5-3-4-6-21(20)27/h3-11,14-16,22-23H,12-13H2,1-2H3,(H,31,32)/t22-,23+/m1/s1
InChIKeyBSRBCMWKPPBXTG-PKTZIBPZSA-N
XLogP5.62
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67257879) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is CC(C)Oc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cn1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BSRBCMWKPPBXTG-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-16(2)33-24-14-11-19(15-28-24)17-7-9-18(10-8-17)25(30)29-22(12-13-23(29)26(31)32)20-5-3-4-6-21(20)27/h3-11,14-16,22-23H,12-13H2,1-2H3,(H,31,32)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 464.95 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-(6-propan-2-yloxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).