(2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C30H30FN5O2 — CID 165140516

IUPAC(2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-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)c2cc(-n3ccnc3)ccn2)c2ccccc2)cc1
InChIInChI=1S/C30H30FN5O2/c1-20(2)21-8-10-23(11-9-21)28(22-6-4-3-5-7-22)34-29(37)27-16-24(31)18-36(27)30(38)26-17-25(12-13-33-26)35-15-14-32-19-35/h3-15,17,19-20,24,27-28H,16,18H2,1-2H3,(H,34,37)/t24-,27+,28+/m1/s1
InChIKeyMZPUVHRQLDLHOR-KGPYPHOUSA-N
MW511.60 g/mol
LogP4.85
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140516) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140516
Molecular FormulaC30H30FN5O2
Molecular Weight511.60 g/mol
Exact Mass511.24
IUPAC Name(2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-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)c2cc(-n3ccnc3)ccn2)c2ccccc2)cc1
InChIInChI=1S/C30H30FN5O2/c1-20(2)21-8-10-23(11-9-21)28(22-6-4-3-5-7-22)34-29(37)27-16-24(31)18-36(27)30(38)26-17-25(12-13-33-26)35-15-14-32-19-35/h3-15,17,19-20,24,27-28H,16,18H2,1-2H3,(H,34,37)/t24-,27+,28+/m1/s1
InChIKeyMZPUVHRQLDLHOR-KGPYPHOUSA-N
XLogP4.85
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140516) is (2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-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)c2cc(-n3ccnc3)ccn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is MZPUVHRQLDLHOR-KGPYPHOUSA-N. The full InChI is InChI=1S/C30H30FN5O2/c1-20(2)21-8-10-23(11-9-21)28(22-6-4-3-5-7-22)34-29(37)27-16-24(31)18-36(27)30(38)26-17-25(12-13-33-26)35-15-14-32-19-35/h3-15,17,19-20,24,27-28H,16,18H2,1-2H3,(H,34,37)/t24-,27+,28+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-imidazol-1-ylpyridine-2-carbonyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).