(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C23H27F2N3O3 — CID 165140589

IUPAC(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(C)=O)c2ccc(C(C)C)c(F)n2)c1
InChIInChI=1S/C23H27F2N3O3/c1-13(2)18-8-9-19(26-22(18)25)21(15-6-5-7-17(10-15)31-4)27-23(30)20-11-16(24)12-28(20)14(3)29/h5-10,13,16,20-21H,11-12H2,1-4H3,(H,27,30)/t16-,20+,21?/m1/s1
InChIKeyDIKHSKNEPWFWNC-DPVFXHEMSA-N
MW431.48 g/mol
LogP3.52
Rot. Bonds6

About (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140589) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140589
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(C)=O)c2ccc(C(C)C)c(F)n2)c1
InChIInChI=1S/C23H27F2N3O3/c1-13(2)18-8-9-19(26-22(18)25)21(15-6-5-7-17(10-15)31-4)27-23(30)20-11-16(24)12-28(20)14(3)29/h5-10,13,16,20-21H,11-12H2,1-4H3,(H,27,30)/t16-,20+,21?/m1/s1
InChIKeyDIKHSKNEPWFWNC-DPVFXHEMSA-N
XLogP3.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.52
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 (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140589) is (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(C)=O)c2ccc(C(C)C)c(F)n2)c1.
What is the InChIKey of (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DIKHSKNEPWFWNC-DPVFXHEMSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-13(2)18-8-9-19(26-22(18)25)21(15-6-5-7-17(10-15)31-4)27-23(30)20-11-16(24)12-28(20)14(3)29/h5-10,13,16,20-21H,11-12H2,1-4H3,(H,27,30)/t16-,20+,21?/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 431.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).