(2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C28H29F2N3O2 — CID 165138806

IUPAC(2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)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)Cc2ccc(F)cn2)c2ccccc2)cc1
InChIInChI=1S/C28H29F2N3O2/c1-18(2)19-8-10-21(11-9-19)27(20-6-4-3-5-7-20)32-28(35)25-14-23(30)17-33(25)26(34)15-24-13-12-22(29)16-31-24/h3-13,16,18,23,25,27H,14-15,17H2,1-2H3,(H,32,35)/t23-,25+,27+/m1/s1
InChIKeyKCTUVAPTXOJQSR-NIYJGHKDSA-N
MW477.56 g/mol
LogP4.73
Rot. Bonds7

About (2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138806) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138806
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)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)Cc2ccc(F)cn2)c2ccccc2)cc1
InChIInChI=1S/C28H29F2N3O2/c1-18(2)19-8-10-21(11-9-19)27(20-6-4-3-5-7-20)32-28(35)25-14-23(30)17-33(25)26(34)15-24-13-12-22(29)16-31-24/h3-13,16,18,23,25,27H,14-15,17H2,1-2H3,(H,32,35)/t23-,25+,27+/m1/s1
InChIKeyKCTUVAPTXOJQSR-NIYJGHKDSA-N
XLogP4.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138806) is (2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)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)Cc2ccc(F)cn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KCTUVAPTXOJQSR-NIYJGHKDSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-18(2)19-8-10-21(11-9-19)27(20-6-4-3-5-7-20)32-28(35)25-14-23(30)17-33(25)26(34)15-24-13-12-22(29)16-31-24/h3-13,16,18,23,25,27H,14-15,17H2,1-2H3,(H,32,35)/t23-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(5-fluoro-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).