(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

C25H27FN4O3 — CID 165139571

IUPAC(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncco2)c2ccccc2)nc1
InChIInChI=1S/C25H27FN4O3/c1-16(2)18-8-9-20(28-14-18)24(17-6-4-3-5-7-17)29-25(32)21-12-19(26)15-30(21)23(31)13-22-27-10-11-33-22/h3-11,14,16,19,21,24H,12-13,15H2,1-2H3,(H,29,32)/t19-,21+,24+/m1/s1
InChIKeyKEUNMCCAMSAYIB-IZIIKQMZSA-N
MW450.51 g/mol
LogP3.58
Rot. Bonds7

About (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139571) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139571
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncco2)c2ccccc2)nc1
InChIInChI=1S/C25H27FN4O3/c1-16(2)18-8-9-20(28-14-18)24(17-6-4-3-5-7-17)29-25(32)21-12-19(26)15-30(21)23(31)13-22-27-10-11-33-22/h3-11,14,16,19,21,24H,12-13,15H2,1-2H3,(H,29,32)/t19-,21+,24+/m1/s1
InChIKeyKEUNMCCAMSAYIB-IZIIKQMZSA-N
XLogP3.58
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.58
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-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 165139571) is (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2ncco2)c2ccccc2)nc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KEUNMCCAMSAYIB-IZIIKQMZSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-16(2)18-8-9-20(28-14-18)24(17-6-4-3-5-7-17)29-25(32)21-12-19(26)15-30(21)23(31)13-22-27-10-11-33-22/h3-11,14,16,19,21,24H,12-13,15H2,1-2H3,(H,29,32)/t19-,21+,24+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.58, 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-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).