(2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C30H34FN3O2 — CID 165140169

IUPAC(2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)(C)c2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C30H34FN3O2/c1-20(2)21-13-15-23(16-14-21)27(22-10-6-5-7-11-22)33-28(35)25-18-24(31)19-34(25)29(36)30(3,4)26-12-8-9-17-32-26/h5-17,20,24-25,27H,18-19H2,1-4H3,(H,33,35)/t24-,25+,27+/m1/s1
InChIKeyZWVWYIPWBAMFRW-OBDYRVMHSA-N
MW487.62 g/mol
LogP5.33
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140169) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140169
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC Name(2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)(C)c2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C30H34FN3O2/c1-20(2)21-13-15-23(16-14-21)27(22-10-6-5-7-11-22)33-28(35)25-18-24(31)19-34(25)29(36)30(3,4)26-12-8-9-17-32-26/h5-17,20,24-25,27H,18-19H2,1-4H3,(H,33,35)/t24-,25+,27+/m1/s1
InChIKeyZWVWYIPWBAMFRW-OBDYRVMHSA-N
XLogP5.33
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.33
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-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140169) is (2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)(C)c2ccccn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZWVWYIPWBAMFRW-OBDYRVMHSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-20(2)21-13-15-23(16-14-21)27(22-10-6-5-7-11-22)33-28(35)25-18-24(31)19-34(25)29(36)30(3,4)26-12-8-9-17-32-26/h5-17,20,24-25,27H,18-19H2,1-4H3,(H,33,35)/t24-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 5.33, 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-1-(2-methyl-2-pyridin-2-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).