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

C27H29FN4O2 — CID 165139513

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnccn2)c2ccccc2)cc1
InChIInChI=1S/C27H29FN4O2/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)31-27(34)24-14-22(28)17-32(24)25(33)15-23-16-29-12-13-30-23/h3-13,16,18,22,24,26H,14-15,17H2,1-2H3,(H,31,34)/t22-,24+,26+/m1/s1
InChIKeyVEWDJIOGFJKHSJ-CWDLOFLHSA-N
MW460.55 g/mol
LogP3.99
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 165139513) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID165139513
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnccn2)c2ccccc2)cc1
InChIInChI=1S/C27H29FN4O2/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)31-27(34)24-14-22(28)17-32(24)25(33)15-23-16-29-12-13-30-23/h3-13,16,18,22,24,26H,14-15,17H2,1-2H3,(H,31,34)/t22-,24+,26+/m1/s1
InChIKeyVEWDJIOGFJKHSJ-CWDLOFLHSA-N
XLogP3.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide (CID 165139513) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnccn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is VEWDJIOGFJKHSJ-CWDLOFLHSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)31-27(34)24-14-22(28)17-32(24)25(33)15-23-16-29-12-13-30-23/h3-13,16,18,22,24,26H,14-15,17H2,1-2H3,(H,31,34)/t22-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 460.55 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)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).