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

C24H29FN6O3 — CID 121448988

IUPAC(5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
SMILESC[C@@H](C[C@@]1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(-c3cn[nH]c3)c2)[C@@H](C)C1
InChIInChI=1S/C24H29FN6O3/c1-14(10-24(17-3-4-17)22(33)28-23(34)29-24)21(32)30-7-8-31(15(2)13-30)18-5-6-20(25)19(9-18)16-11-26-27-12-16/h5-6,9,11-12,14-15,17H,3-4,7-8,10,13H2,1-2H3,(H,26,27)(H2,28,29,33,34)/t14-,15-,24-/m0/s1
InChIKeyXODHZTSNMPEPED-ISQRANHSSA-N
MW468.53 g/mol
LogP2.27
Rot. Bonds6

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

(5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 121448988) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
PubChem CID121448988
Molecular FormulaC24H29FN6O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Name(5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
SMILESC[C@@H](C[C@@]1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(-c3cn[nH]c3)c2)[C@@H](C)C1
InChIInChI=1S/C24H29FN6O3/c1-14(10-24(17-3-4-17)22(33)28-23(34)29-24)21(32)30-7-8-31(15(2)13-30)18-5-6-20(25)19(9-18)16-11-26-27-12-16/h5-6,9,11-12,14-15,17H,3-4,7-8,10,13H2,1-2H3,(H,26,27)(H2,28,29,33,34)/t14-,15-,24-/m0/s1
InChIKeyXODHZTSNMPEPED-ISQRANHSSA-N
XLogP2.27
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione (CID 121448988) is (5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione is C[C@@H](C[C@@]1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(-c3cn[nH]c3)c2)[C@@H](C)C1.
What is the InChIKey of (5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione?
The InChIKey is XODHZTSNMPEPED-ISQRANHSSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-14(10-24(17-3-4-17)22(33)28-23(34)29-24)21(32)30-7-8-31(15(2)13-30)18-5-6-20(25)19(9-18)16-11-26-27-12-16/h5-6,9,11-12,14-15,17H,3-4,7-8,10,13H2,1-2H3,(H,26,27)(H2,28,29,33,34)/t14-,15-,24-/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione?
(5S)-5-cyclopropyl-5-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 468.53 g/mol, XLogP of 2.27, 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-[(2S)-3-[(3S)-4-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 121448988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).