(2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C30H34FN3O2 — CID 165138862

IUPAC(2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ncccc1CCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C30H34FN3O2/c1-20(2)22-11-13-25(14-12-22)29(24-8-5-4-6-9-24)33-30(36)27-18-26(31)19-34(27)28(35)16-15-23-10-7-17-32-21(23)3/h4-14,17,20,26-27,29H,15-16,18-19H2,1-3H3,(H,33,36)/t26-,27+,29+/m1/s1
InChIKeyXQAXRKBMMPHLHQ-XQFUHLNNSA-N
MW487.62 g/mol
LogP5.29
Rot. Bonds8

About (2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138862) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138862
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC Name(2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ncccc1CCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C30H34FN3O2/c1-20(2)22-11-13-25(14-12-22)29(24-8-5-4-6-9-24)33-30(36)27-18-26(31)19-34(27)28(35)16-15-23-10-7-17-32-21(23)3/h4-14,17,20,26-27,29H,15-16,18-19H2,1-3H3,(H,33,36)/t26-,27+,29+/m1/s1
InChIKeyXQAXRKBMMPHLHQ-XQFUHLNNSA-N
XLogP5.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.29
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-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138862) is (2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ncccc1CCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XQAXRKBMMPHLHQ-XQFUHLNNSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-20(2)22-11-13-25(14-12-22)29(24-8-5-4-6-9-24)33-30(36)27-18-26(31)19-34(27)28(35)16-15-23-10-7-17-32-21(23)3/h4-14,17,20,26-27,29H,15-16,18-19H2,1-3H3,(H,33,36)/t26-,27+,29+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 5.29, 8 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-[3-(2-methyl-3-pyridinyl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).