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

C22H19F3N6O3 — CID 134285129

IUPAC2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1cc(F)c(F)cc1F)CCC2
InChIInChI=1S/C22H19F3N6O3/c1-10-17(19(32)21(34)28-22(4-5-22)16-9-26-30-29-16)15-3-2-6-31(15)18(10)20(33)27-14-8-12(24)11(23)7-13(14)25/h7-9H,2-6H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)
InChIKeyNEFGBDKPCLFXOX-UHFFFAOYSA-N
MW472.43 g/mol
LogP2.52
Rot. Bonds6

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

2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285129) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285129
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1cc(F)c(F)cc1F)CCC2
InChIInChI=1S/C22H19F3N6O3/c1-10-17(19(32)21(34)28-22(4-5-22)16-9-26-30-29-16)15-3-2-6-31(15)18(10)20(33)27-14-8-12(24)11(23)7-13(14)25/h7-9H,2-6H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)
InChIKeyNEFGBDKPCLFXOX-UHFFFAOYSA-N
XLogP2.52
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285129) is 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1cc(F)c(F)cc1F)CCC2.
What is the InChIKey of 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is NEFGBDKPCLFXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c1-10-17(19(32)21(34)28-22(4-5-22)16-9-26-30-29-16)15-3-2-6-31(15)18(10)20(33)27-14-8-12(24)11(23)7-13(14)25/h7-9H,2-6H2,1H3,(H,27,33)(H,28,34)(H,26,29,30).
What are the key properties of 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 472.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-N-(2,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).