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

C26H29FN4O2 — CID 165139708

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cccn2)c2ccccc2)cc1
InChIInChI=1S/C26H29FN4O2/c1-18(2)19-9-11-21(12-10-19)25(20-7-4-3-5-8-20)29-26(33)23-15-22(27)16-31(23)24(32)17-30-14-6-13-28-30/h3-14,18,22-23,25H,15-17H2,1-2H3,(H,29,33)/t22-,23+,25+/m1/s1
InChIKeyWWBJWTCVIFGDEJ-CUYJMHBOSA-N
MW448.54 g/mol
LogP3.85
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 165139708) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID165139708
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cccn2)c2ccccc2)cc1
InChIInChI=1S/C26H29FN4O2/c1-18(2)19-9-11-21(12-10-19)25(20-7-4-3-5-8-20)29-26(33)23-15-22(27)16-31(23)24(32)17-30-14-6-13-28-30/h3-14,18,22-23,25H,15-17H2,1-2H3,(H,29,33)/t22-,23+,25+/m1/s1
InChIKeyWWBJWTCVIFGDEJ-CUYJMHBOSA-N
XLogP3.85
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23646452
2-[4-(4-{(3s,4r)-4-(Dimethylamino)-1-[(2-Fluoro-6-Methylphenyl)methyl]pyrrolidin-3-Yl}phenyl)-1h-Pyrazol-1-Yl]acetamide
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N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
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Ipazilide
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CID 91895811
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CID 24793068
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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-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide (CID 165139708) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cccn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is WWBJWTCVIFGDEJ-CUYJMHBOSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-18(2)19-9-11-21(12-10-19)25(20-7-4-3-5-8-20)29-26(33)23-15-22(27)16-31(23)24(32)17-30-14-6-13-28-30/h3-14,18,22-23,25H,15-17H2,1-2H3,(H,29,33)/t22-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.85, 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)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).