(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide

C25H27FN4O3 — CID 90063356

IUPAC(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(C)=O)c1ccccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H27FN4O3/c1-15(31)24(27)18-9-5-6-10-20(18)28-13-23(32)30-14-17(26)11-22(30)25(33)29-21-12-19(21)16-7-3-2-4-8-16/h2-10,17,19,21-22,27-28H,11-14H2,1H3,(H,29,33)/b27-24+/t17-,19+,21-,22+/m1/s1
InChIKeyGUEIISCKKRBNRX-KPWGDDBKSA-N
MW450.51 g/mol
LogP2.67
Rot. Bonds8

About (2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 90063356) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
PubChem CID90063356
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(C)=O)c1ccccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H27FN4O3/c1-15(31)24(27)18-9-5-6-10-20(18)28-13-23(32)30-14-17(26)11-22(30)25(33)29-21-12-19(21)16-7-3-2-4-8-16/h2-10,17,19,21-22,27-28H,11-14H2,1H3,(H,29,33)/b27-24+/t17-,19+,21-,22+/m1/s1
InChIKeyGUEIISCKKRBNRX-KPWGDDBKSA-N
XLogP2.67
TPSA102.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide (CID 90063356) is (2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide is [H]/N=C(\C(C)=O)c1ccccc1NCC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is GUEIISCKKRBNRX-KPWGDDBKSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-15(31)24(27)18-9-5-6-10-20(18)28-13-23(32)30-14-17(26)11-22(30)25(33)29-21-12-19(21)16-7-3-2-4-8-16/h2-10,17,19,21-22,27-28H,11-14H2,1H3,(H,29,33)/b27-24+/t17-,19+,21-,22+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90063356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).