(2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C28H29FN4O3 — CID 167188686

IUPAC(2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)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)C(=O)Nc2cccnc2)c2ccccc2)cc1
InChIInChI=1S/C28H29FN4O3/c1-18(2)19-10-12-21(13-11-19)25(20-7-4-3-5-8-20)32-26(34)24-15-22(29)17-33(24)28(36)27(35)31-23-9-6-14-30-16-23/h3-14,16,18,22,24-25H,15,17H2,1-2H3,(H,31,35)(H,32,34)/t22-,24+,25+/m1/s1
InChIKeyQRADETHAJBEWIA-VJTSUQJLSA-N
MW488.56 g/mol
LogP3.99
Rot. Bonds6

About (2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188686) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID167188686
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name(2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)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)C(=O)Nc2cccnc2)c2ccccc2)cc1
InChIInChI=1S/C28H29FN4O3/c1-18(2)19-10-12-21(13-11-19)25(20-7-4-3-5-8-20)32-26(34)24-15-22(29)17-33(24)28(36)27(35)31-23-9-6-14-30-16-23/h3-14,16,18,22,24-25H,15,17H2,1-2H3,(H,31,35)(H,32,34)/t22-,24+,25+/m1/s1
InChIKeyQRADETHAJBEWIA-VJTSUQJLSA-N
XLogP3.99
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167188686) is (2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)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)C(=O)Nc2cccnc2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is QRADETHAJBEWIA-VJTSUQJLSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-18(2)19-10-12-21(13-11-19)25(20-7-4-3-5-8-20)32-26(34)24-15-22(29)17-33(24)28(36)27(35)31-23-9-6-14-30-16-23/h3-14,16,18,22,24-25H,15,17H2,1-2H3,(H,31,35)(H,32,34)/t22-,24+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-oxo-2-(pyridin-3-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).