(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C18H16ClFN2O3 — CID 70772443

IUPAC(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccncc3)C2)c1Cl
InChIInChI=1S/C18H16ClFN2O3/c1-10-2-3-14(20)15(16(10)19)17(23)22-8-12(13(9-22)18(24)25)11-4-6-21-7-5-11/h2-7,12-13H,8-9H2,1H3,(H,24,25)/t12-,13+/m0/s1
InChIKeyGIZLPLBEOWVOED-QWHCGFSZSA-N
MW362.79 g/mol
LogP3.12
Rot. Bonds3

About (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 70772443) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID70772443
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Name(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccncc3)C2)c1Cl
InChIInChI=1S/C18H16ClFN2O3/c1-10-2-3-14(20)15(16(10)19)17(23)22-8-12(13(9-22)18(24)25)11-4-6-21-7-5-11/h2-7,12-13H,8-9H2,1H3,(H,24,25)/t12-,13+/m0/s1
InChIKeyGIZLPLBEOWVOED-QWHCGFSZSA-N
XLogP3.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 70772443) is (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is Cc1ccc(F)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccncc3)C2)c1Cl.
What is the InChIKey of (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is GIZLPLBEOWVOED-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c1-10-2-3-14(20)15(16(10)19)17(23)22-8-12(13(9-22)18(24)25)11-4-6-21-7-5-11/h2-7,12-13H,8-9H2,1H3,(H,24,25)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 362.79 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70772443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).