(2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C31H36FN3O2 — CID 165138326

IUPAC(2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)c(C)n1
InChIInChI=1S/C31H36FN3O2/c1-20(2)23-12-14-26(15-13-23)30(25-8-6-5-7-9-25)34-31(37)28-18-27(32)19-35(28)29(36)17-16-24-11-10-21(3)33-22(24)4/h5-15,20,27-28,30H,16-19H2,1-4H3,(H,34,37)/t27-,28+,30+/m1/s1
InChIKeyQKCHLKVYQRPIPJ-UNRZKBSHSA-N
MW501.65 g/mol
LogP5.60
Rot. Bonds8

About (2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138326) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is (2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138326
Molecular FormulaC31H36FN3O2
Molecular Weight501.65 g/mol
Exact Mass501.28
IUPAC Name(2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)c(C)n1
InChIInChI=1S/C31H36FN3O2/c1-20(2)23-12-14-26(15-13-23)30(25-8-6-5-7-9-25)34-31(37)28-18-27(32)19-35(28)29(36)17-16-24-11-10-21(3)33-22(24)4/h5-15,20,27-28,30H,16-19H2,1-4H3,(H,34,37)/t27-,28+,30+/m1/s1
InChIKeyQKCHLKVYQRPIPJ-UNRZKBSHSA-N
XLogP5.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138326) is (2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(CCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)c(C)n1.
What is the InChIKey of (2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is QKCHLKVYQRPIPJ-UNRZKBSHSA-N. The full InChI is InChI=1S/C31H36FN3O2/c1-20(2)23-12-14-26(15-13-23)30(25-8-6-5-7-9-25)34-31(37)28-18-27(32)19-35(28)29(36)17-16-24-11-10-21(3)33-22(24)4/h5-15,20,27-28,30H,16-19H2,1-4H3,(H,34,37)/t27-,28+,30+/m1/s1.
What are the key properties of (2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).