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

C28H33FN4O2 — CID 165140220

IUPAC(2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(Cn1cccn1)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C28H33FN4O2/c1-19(2)21-10-12-23(13-11-21)26(22-8-5-4-6-9-22)31-27(34)25-16-24(29)18-33(25)28(35)20(3)17-32-15-7-14-30-32/h4-15,19-20,24-26H,16-18H2,1-3H3,(H,31,34)/t20?,24-,25+,26+/m1/s1
InChIKeyUQCHFGAEHHWIBT-FJUGHZIHSA-N
MW476.60 g/mol
LogP4.49
Rot. Bonds8

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

(2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140220) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140220
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name(2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(Cn1cccn1)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C28H33FN4O2/c1-19(2)21-10-12-23(13-11-21)26(22-8-5-4-6-9-22)31-27(34)25-16-24(29)18-33(25)28(35)20(3)17-32-15-7-14-30-32/h4-15,19-20,24-26H,16-18H2,1-3H3,(H,31,34)/t20?,24-,25+,26+/m1/s1
InChIKeyUQCHFGAEHHWIBT-FJUGHZIHSA-N
XLogP4.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(1H-pyrazol-1-ylmethyl)-1,4-diazepan-2-one
CID 23646452
2-[4-(4-{(3s,4r)-4-(Dimethylamino)-1-[(2-Fluoro-6-Methylphenyl)methyl]pyrrolidin-3-Yl}phenyl)-1h-Pyrazol-1-Yl]acetamide
CID 124220775
N-cyclohexyl-2-(3-fluoro-N-(2-pyrazol-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 68056678
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1H-pyrazol-1-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895811
(5S)-5-{[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
CID 16190975
N-ethyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191808
N-(4-isopropylphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24793068
N-ethyl-1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide
CID 24816994
N-[4-(3-fluorophenyl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 24817692
N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
CID 24818965
1-[(2-fluorophenyl)methyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 24819201
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide
CID 24820100

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140220) is (2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(Cn1cccn1)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UQCHFGAEHHWIBT-FJUGHZIHSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-19(2)21-10-12-23(13-11-21)26(22-8-5-4-6-9-22)31-27(34)25-16-24(29)18-33(25)28(35)20(3)17-32-15-7-14-30-32/h4-15,19-20,24-26H,16-18H2,1-3H3,(H,31,34)/t20?,24-,25+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(2-methyl-3-pyrazol-1-ylpropanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).