N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C23H23FN6O3 — CID 158459118

IUPACN-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)n3c2CCC3)cc1F
InChIInChI=1S/C23H23FN6O3/c1-12-5-6-14(10-15(12)24)26-21(32)18-13(2)19(30-9-3-4-16(18)30)20(31)22(33)27-23(7-8-23)17-11-25-29-28-17/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29)
InChIKeyWYGZIOJGOFBBOE-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.55
Rot. Bonds6

About N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide

N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 158459118) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
PubChem CID158459118
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)n3c2CCC3)cc1F
InChIInChI=1S/C23H23FN6O3/c1-12-5-6-14(10-15(12)24)26-21(32)18-13(2)19(30-9-3-4-16(18)30)20(31)22(33)27-23(7-8-23)17-11-25-29-28-17/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29)
InChIKeyWYGZIOJGOFBBOE-UHFFFAOYSA-N
XLogP2.55
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 158459118) is N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide is Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)n3c2CCC3)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The InChIKey is WYGZIOJGOFBBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-12-5-6-14(10-15(12)24)26-21(32)18-13(2)19(30-9-3-4-16(18)30)20(31)22(33)27-23(7-8-23)17-11-25-29-28-17/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,32)(H,27,33)(H,25,28,29).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 158459118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).