(2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

C17H18FN3O2S — CID 50828981

IUPAC(2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(CNC(=O)[C@H]2CCCN2C(=O)c2cccc(F)c2)cs1
InChIInChI=1S/C17H18FN3O2S/c1-11-20-14(10-24-11)9-19-16(22)15-6-3-7-21(15)17(23)12-4-2-5-13(18)8-12/h2,4-5,8,10,15H,3,6-7,9H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyVNOBIYDZGHUVDA-OAHLLOKOSA-N
MW347.42 g/mol
LogP2.51
Rot. Bonds4

About (2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

(2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 50828981) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is (2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID50828981
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name(2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(CNC(=O)[C@H]2CCCN2C(=O)c2cccc(F)c2)cs1
InChIInChI=1S/C17H18FN3O2S/c1-11-20-14(10-24-11)9-19-16(22)15-6-3-7-21(15)17(23)12-4-2-5-13(18)8-12/h2,4-5,8,10,15H,3,6-7,9H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyVNOBIYDZGHUVDA-OAHLLOKOSA-N
XLogP2.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (CID 50828981) is (2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is Cc1nc(CNC(=O)[C@H]2CCCN2C(=O)c2cccc(F)c2)cs1.
What is the InChIKey of (2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VNOBIYDZGHUVDA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-11-20-14(10-24-11)9-19-16(22)15-6-3-7-21(15)17(23)12-4-2-5-13(18)8-12/h2,4-5,8,10,15H,3,6-7,9H2,1H3,(H,19,22)/t15-/m1/s1.
What are the key properties of (2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
(2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-fluorobenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50828981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).