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

C22H20ClFN6O3 — CID 134285167

IUPACN-(5-chloro-2-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)Nc1cc(Cl)ccc1F)CCC2
InChIInChI=1S/C22H20ClFN6O3/c1-11-17(19(31)21(33)27-22(6-7-22)16-10-25-29-28-16)15-3-2-8-30(15)18(11)20(32)26-14-9-12(23)4-5-13(14)24/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29)
InChIKeyQLUPYTVGRBSSMM-UHFFFAOYSA-N
MW470.89 g/mol
LogP2.89
Rot. Bonds6

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

N-(5-chloro-2-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285167) has the molecular formula C22H20ClFN6O3 and a molecular weight of 470.89 g/mol. Its IUPAC name is N-(5-chloro-2-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-(5-chloro-2-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285167
Molecular FormulaC22H20ClFN6O3
Molecular Weight470.89 g/mol
Exact Mass470.13
IUPAC NameN-(5-chloro-2-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)Nc1cc(Cl)ccc1F)CCC2
InChIInChI=1S/C22H20ClFN6O3/c1-11-17(19(31)21(33)27-22(6-7-22)16-10-25-29-28-16)15-3-2-8-30(15)18(11)20(32)26-14-9-12(23)4-5-13(14)24/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29)
InChIKeyQLUPYTVGRBSSMM-UHFFFAOYSA-N
XLogP2.89
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(5-chloro-2-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-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-(5-chloro-2-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-(5-chloro-2-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285167) is N-(5-chloro-2-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-(5-chloro-2-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-(5-chloro-2-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)Nc1cc(Cl)ccc1F)CCC2.
What is the InChIKey of N-(5-chloro-2-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 QLUPYTVGRBSSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c1-11-17(19(31)21(33)27-22(6-7-22)16-10-25-29-28-16)15-3-2-8-30(15)18(11)20(32)26-14-9-12(23)4-5-13(14)24/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29).
What are the key properties of N-(5-chloro-2-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(5-chloro-2-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 470.89 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-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 134285167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).