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

C22H21FN6O3 — CID 134285215

IUPACN-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1cccc(F)c1)CCC2
InChIInChI=1S/C22H21FN6O3/c1-12-17(19(30)21(32)26-22(7-8-22)16-11-24-28-27-16)15-6-3-9-29(15)18(12)20(31)25-14-5-2-4-13(23)10-14/h2,4-5,10-11H,3,6-9H2,1H3,(H,25,31)(H,26,32)(H,24,27,28)
InChIKeyGBIXIKKBIFQIMA-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.24
Rot. Bonds6

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

N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285215) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285215
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC NameN-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1cccc(F)c1)CCC2
InChIInChI=1S/C22H21FN6O3/c1-12-17(19(30)21(32)26-22(7-8-22)16-11-24-28-27-16)15-6-3-9-29(15)18(12)20(31)25-14-5-2-4-13(23)10-14/h2,4-5,10-11H,3,6-9H2,1H3,(H,25,31)(H,26,32)(H,24,27,28)
InChIKeyGBIXIKKBIFQIMA-UHFFFAOYSA-N
XLogP2.24
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285215) is N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1cccc(F)c1)CCC2.
What is the InChIKey of N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is GBIXIKKBIFQIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-12-17(19(30)21(32)26-22(7-8-22)16-11-24-28-27-16)15-6-3-9-29(15)18(12)20(31)25-14-5-2-4-13(23)10-14/h2,4-5,10-11H,3,6-9H2,1H3,(H,25,31)(H,26,32)(H,24,27,28).
What are the key properties of N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).