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

C27H31FN4O2 — CID 165140000

IUPAC(2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-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)CCc2ncc[nH]2)c2ccccc2)cc1
InChIInChI=1S/C27H31FN4O2/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)31-27(34)23-16-22(28)17-32(23)25(33)13-12-24-29-14-15-30-24/h3-11,14-15,18,22-23,26H,12-13,16-17H2,1-2H3,(H,29,30)(H,31,34)/t22-,23+,26+/m1/s1
InChIKeyLGMDHRXQRBBXHV-UMFSSWHCSA-N
MW462.57 g/mol
LogP4.31
Rot. Bonds8

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

(2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140000) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140000
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name(2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-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)CCc2ncc[nH]2)c2ccccc2)cc1
InChIInChI=1S/C27H31FN4O2/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)31-27(34)23-16-22(28)17-32(23)25(33)13-12-24-29-14-15-30-24/h3-11,14-15,18,22-23,26H,12-13,16-17H2,1-2H3,(H,29,30)(H,31,34)/t22-,23+,26+/m1/s1
InChIKeyLGMDHRXQRBBXHV-UMFSSWHCSA-N
XLogP4.31
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140000) is (2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-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)CCc2ncc[nH]2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LGMDHRXQRBBXHV-UMFSSWHCSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)31-27(34)23-16-22(28)17-32(23)25(33)13-12-24-29-14-15-30-24/h3-11,14-15,18,22-23,26H,12-13,16-17H2,1-2H3,(H,29,30)(H,31,34)/t22-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[3-(1H-imidazol-2-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).