(5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione

C25H30FN5O3 — CID 159597636

IUPAC(5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
SMILESC[C@H](C[C@]1(C2CC2)NC(=O)CC1=O)C(=O)N1CCN(c2cc(F)cc(-c3cn[nH]c3)c2)[C@@H](C)C1
InChIInChI=1S/C25H30FN5O3/c1-15(11-25(19-3-4-19)22(32)10-23(33)29-25)24(34)30-5-6-31(16(2)14-30)21-8-17(7-20(26)9-21)18-12-27-28-13-18/h7-9,12-13,15-16,19H,3-6,10-11,14H2,1-2H3,(H,27,28)(H,29,33)/t15-,16+,25-/m1/s1
InChIKeyUUTYZMAETGOKNK-ITNZAGEZSA-N
MW467.55 g/mol
LogP2.52
Rot. Bonds6

About (5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione

(5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione (PubChem CID 159597636) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is (5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
PubChem CID159597636
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name(5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
SMILESC[C@H](C[C@]1(C2CC2)NC(=O)CC1=O)C(=O)N1CCN(c2cc(F)cc(-c3cn[nH]c3)c2)[C@@H](C)C1
InChIInChI=1S/C25H30FN5O3/c1-15(11-25(19-3-4-19)22(32)10-23(33)29-25)24(34)30-5-6-31(16(2)14-30)21-8-17(7-20(26)9-21)18-12-27-28-13-18/h7-9,12-13,15-16,19H,3-6,10-11,14H2,1-2H3,(H,27,28)(H,29,33)/t15-,16+,25-/m1/s1
InChIKeyUUTYZMAETGOKNK-ITNZAGEZSA-N
XLogP2.52
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?
The IUPAC name of (5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione (CID 159597636) is (5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione.
What is the SMILES notation for (5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?
The canonical SMILES for (5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione is C[C@H](C[C@]1(C2CC2)NC(=O)CC1=O)C(=O)N1CCN(c2cc(F)cc(-c3cn[nH]c3)c2)[C@@H](C)C1.
What is the InChIKey of (5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?
The InChIKey is UUTYZMAETGOKNK-ITNZAGEZSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-15(11-25(19-3-4-19)22(32)10-23(33)29-25)24(34)30-5-6-31(16(2)14-30)21-8-17(7-20(26)9-21)18-12-27-28-13-18/h7-9,12-13,15-16,19H,3-6,10-11,14H2,1-2H3,(H,27,28)(H,29,33)/t15-,16+,25-/m1/s1.
What are the key properties of (5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?
(5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione has a molecular weight of 467.55 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 159597636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).