(2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C27H29FN4O3 — CID 165139043

IUPAC(2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-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)Cn2ccncc2=O)c2ccccc2)cc1
InChIInChI=1S/C27H29FN4O3/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)30-27(35)23-14-22(28)16-32(23)25(34)17-31-13-12-29-15-24(31)33/h3-13,15,18,22-23,26H,14,16-17H2,1-2H3,(H,30,35)/t22-,23+,26+/m1/s1
InChIKeySTAOVCVCZRAASD-UMFSSWHCSA-N
MW476.55 g/mol
LogP3.21
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139043) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139043
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name(2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-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)Cn2ccncc2=O)c2ccccc2)cc1
InChIInChI=1S/C27H29FN4O3/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)30-27(35)23-14-22(28)16-32(23)25(34)17-31-13-12-29-15-24(31)33/h3-13,15,18,22-23,26H,14,16-17H2,1-2H3,(H,30,35)/t22-,23+,26+/m1/s1
InChIKeySTAOVCVCZRAASD-UMFSSWHCSA-N
XLogP3.21
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.21
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-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139043) is (2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-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)Cn2ccncc2=O)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is STAOVCVCZRAASD-UMFSSWHCSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)30-27(35)23-14-22(28)16-32(23)25(34)17-31-13-12-29-15-24(31)33/h3-13,15,18,22-23,26H,14,16-17H2,1-2H3,(H,30,35)/t22-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 3.21, 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-[2-(2-oxopyrazin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).