(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide

C26H28F2N4O2 — CID 165139012

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ccnc2)c2ccccc2)cc1F
InChIInChI=1S/C26H28F2N4O2/c1-17(2)21-9-8-19(12-22(21)28)25(18-6-4-3-5-7-18)30-26(34)23-13-20(27)14-32(23)24(33)15-31-11-10-29-16-31/h3-12,16-17,20,23,25H,13-15H2,1-2H3,(H,30,34)/t20-,23+,25+/m1/s1
InChIKeyPZKZHICKWQAAGF-PBXXJUDPSA-N
MW466.53 g/mol
LogP3.99
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 165139012) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID165139012
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ccnc2)c2ccccc2)cc1F
InChIInChI=1S/C26H28F2N4O2/c1-17(2)21-9-8-19(12-22(21)28)25(18-6-4-3-5-7-18)30-26(34)23-13-20(27)14-32(23)24(33)15-31-11-10-29-16-31/h3-12,16-17,20,23,25H,13-15H2,1-2H3,(H,30,34)/t20-,23+,25+/m1/s1
InChIKeyPZKZHICKWQAAGF-PBXXJUDPSA-N
XLogP3.99
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Agi-5198
CID 56645356
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
CID 54581935
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(1-pentan-3-ylimidazol-4-yl)pentanamide
CID 54585748
N-[3-(1H-imidazol-1-yl)propyl][1,1'-biphenyl]-4-carboxamide
CID 3433998
N-(3-imidazol-1-ylpropyl)-N'-(1-phenylethyl)oxamide
CID 2861400
4-{5-[(2-Oxo-1-phenethyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9930818
4-[[5-[[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11101410
3-(3-(1H-imidazol-1-yl)propyl)-1-(4-(aminomethyl)benzyl)-5-methyl-5-(naphthalen-1-yl)imidazolidine-2,4-dione
CID 22466839
3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)imidazolidine-2,4-dione
CID 22466842
(S)-2-[2-(3,5-Difluoro-phenyl)-acetylamino]-N-[1-(1,1-dimethyl-2-pyrrolidin-1-yl-ethyl)-1H-imidazol-4-yl]-2-phenyl-acetamide
CID 54582859
(2S)-1-(4-imidazol-1-ylphenyl)-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 117668802
2-methylpropyl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 132550264

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide (CID 165139012) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ccnc2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is PZKZHICKWQAAGF-PBXXJUDPSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-17(2)21-9-8-19(12-22(21)28)25(18-6-4-3-5-7-18)30-26(34)23-13-20(27)14-32(23)24(33)15-31-11-10-29-16-31/h3-12,16-17,20,23,25H,13-15H2,1-2H3,(H,30,34)/t20-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).