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

C23H27FN6O3 — CID 121437566

IUPAC(5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C23H27FN6O3/c1-14-13-29(20(31)4-5-23(17-2-3-17)21(32)27-22(33)28-23)6-7-30(14)19-9-15(8-18(24)10-19)16-11-25-26-12-16/h8-12,14,17H,2-7,13H2,1H3,(H,25,26)(H2,27,28,32,33)/t14-,23-/m0/s1
InChIKeyRHLCNZXCMPRETL-PSLXWICFSA-N
MW454.51 g/mol
LogP2.02
Rot. Bonds6

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

(5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 121437566) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
PubChem CID121437566
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name(5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C23H27FN6O3/c1-14-13-29(20(31)4-5-23(17-2-3-17)21(32)27-22(33)28-23)6-7-30(14)19-9-15(8-18(24)10-19)16-11-25-26-12-16/h8-12,14,17H,2-7,13H2,1H3,(H,25,26)(H2,27,28,32,33)/t14-,23-/m0/s1
InChIKeyRHLCNZXCMPRETL-PSLXWICFSA-N
XLogP2.02
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (CID 121437566) is (5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(-c2cn[nH]c2)c1.
What is the InChIKey of (5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The InChIKey is RHLCNZXCMPRETL-PSLXWICFSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-14-13-29(20(31)4-5-23(17-2-3-17)21(32)27-22(33)28-23)6-7-30(14)19-9-15(8-18(24)10-19)16-11-25-26-12-16/h8-12,14,17H,2-7,13H2,1H3,(H,25,26)(H2,27,28,32,33)/t14-,23-/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
(5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 454.51 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclopropyl-5-[3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 121437566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).