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

C29H32FN3O2 — CID 165140602

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C29H32FN3O2/c1-20(2)21-11-13-23(14-12-21)28(22-8-4-3-5-9-22)32-29(35)26-18-24(30)19-33(26)27(34)16-15-25-10-6-7-17-31-25/h3-14,17,20,24,26,28H,15-16,18-19H2,1-2H3,(H,32,35)/t24-,26+,28+/m1/s1
InChIKeyKMMZZMYHAJSDEC-XDIPAPSNSA-N
MW473.59 g/mol
LogP4.98
Rot. Bonds8

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

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 165140602) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID165140602
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C29H32FN3O2/c1-20(2)21-11-13-23(14-12-21)28(22-8-4-3-5-9-22)32-29(35)26-18-24(30)19-33(26)27(34)16-15-25-10-6-7-17-31-25/h3-14,17,20,24,26,28H,15-16,18-19H2,1-2H3,(H,32,35)/t24-,26+,28+/m1/s1
InChIKeyKMMZZMYHAJSDEC-XDIPAPSNSA-N
XLogP4.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.98
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-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide (CID 165140602) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2ccccn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is KMMZZMYHAJSDEC-XDIPAPSNSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-20(2)21-11-13-23(14-12-21)28(22-8-4-3-5-9-22)32-29(35)26-18-24(30)19-33(26)27(34)16-15-25-10-6-7-17-31-25/h3-14,17,20,24,26,28H,15-16,18-19H2,1-2H3,(H,32,35)/t24-,26+,28+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 473.59 g/mol, XLogP of 4.98, 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-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).