(5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C24H20N6O4 — CID 58041926

IUPAC(5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cn[nH]c4N)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H20N6O4/c1-34-17-7-6-16-12-30(21(31)18(16)10-17)13-24(22(32)27-23(33)28-24)9-8-14-2-4-15(5-3-14)19-11-26-29-20(19)25/h2-7,10-11H,12-13H2,1H3,(H3,25,26,29)(H2,27,28,32,33)/t24-/m1/s1
InChIKeyDTDBWBYWLBIJQQ-XMMPIXPASA-N
MW456.46 g/mol
LogP1.25
Rot. Bonds4

About (5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 58041926) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is (5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID58041926
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name(5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cn[nH]c4N)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H20N6O4/c1-34-17-7-6-16-12-30(21(31)18(16)10-17)13-24(22(32)27-23(33)28-24)9-8-14-2-4-15(5-3-14)19-11-26-29-20(19)25/h2-7,10-11H,12-13H2,1H3,(H3,25,26,29)(H2,27,28,32,33)/t24-/m1/s1
InChIKeyDTDBWBYWLBIJQQ-XMMPIXPASA-N
XLogP1.25
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 58041926) is (5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cn[nH]c4N)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is DTDBWBYWLBIJQQ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20N6O4/c1-34-17-7-6-16-12-30(21(31)18(16)10-17)13-24(22(32)27-23(33)28-24)9-8-14-2-4-15(5-3-14)19-11-26-29-20(19)25/h2-7,10-11H,12-13H2,1H3,(H3,25,26,29)(H2,27,28,32,33)/t24-/m1/s1.
What are the key properties of (5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 456.46 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).