(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide

C32H32FN3O2 — CID 165140587

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccc3ncccc3c2)c2ccccc2)cc1
InChIInChI=1S/C32H32FN3O2/c1-21(2)23-11-13-25(14-12-23)31(24-7-4-3-5-8-24)35-32(38)29-19-27(33)20-36(29)30(37)18-22-10-15-28-26(17-22)9-6-16-34-28/h3-17,21,27,29,31H,18-20H2,1-2H3,(H,35,38)/t27-,29+,31+/m1/s1
InChIKeyWCQCEMYRAVDUNX-QKMMQOFESA-N
MW509.63 g/mol
LogP5.75
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 165140587) has the molecular formula C32H32FN3O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID165140587
Molecular FormulaC32H32FN3O2
Molecular Weight509.63 g/mol
Exact Mass509.25
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccc3ncccc3c2)c2ccccc2)cc1
InChIInChI=1S/C32H32FN3O2/c1-21(2)23-11-13-25(14-12-23)31(24-7-4-3-5-8-24)35-32(38)29-19-27(33)20-36(29)30(37)18-22-10-15-28-26(17-22)9-6-16-34-28/h3-17,21,27,29,31H,18-20H2,1-2H3,(H,35,38)/t27-,29+,31+/m1/s1
InChIKeyWCQCEMYRAVDUNX-QKMMQOFESA-N
XLogP5.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide (CID 165140587) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ccc3ncccc3c2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is WCQCEMYRAVDUNX-QKMMQOFESA-N. The full InChI is InChI=1S/C32H32FN3O2/c1-21(2)23-11-13-25(14-12-23)31(24-7-4-3-5-8-24)35-32(38)29-19-27(33)20-36(29)30(37)18-22-10-15-28-26(17-22)9-6-16-34-28/h3-17,21,27,29,31H,18-20H2,1-2H3,(H,35,38)/t27-,29+,31+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-quinolin-6-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).