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

C22H19ClF2N6O3 — CID 134285222

IUPACN-(5-chloro-2,4-difluorophenyl)-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)c(F)cc1F)CCC2
InChIInChI=1S/C22H19ClF2N6O3/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)27-14-7-11(23)12(24)8-13(14)25/h7-9H,2-6H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)
InChIKeyNBUQBBPHEXECBS-UHFFFAOYSA-N
MW488.88 g/mol
LogP3.03
Rot. Bonds6

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

N-(5-chloro-2,4-difluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285222) has the molecular formula C22H19ClF2N6O3 and a molecular weight of 488.88 g/mol. Its IUPAC name is N-(5-chloro-2,4-difluorophenyl)-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-2,4-difluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285222
Molecular FormulaC22H19ClF2N6O3
Molecular Weight488.88 g/mol
Exact Mass488.12
IUPAC NameN-(5-chloro-2,4-difluorophenyl)-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)c(F)cc1F)CCC2
InChIInChI=1S/C22H19ClF2N6O3/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)27-14-7-11(23)12(24)8-13(14)25/h7-9H,2-6H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)
InChIKeyNBUQBBPHEXECBS-UHFFFAOYSA-N
XLogP3.03
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 53.03
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 N-(5-chloro-2,4-difluorophenyl)-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-2,4-difluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285222) is N-(5-chloro-2,4-difluorophenyl)-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-2,4-difluorophenyl)-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-2,4-difluorophenyl)-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)c(F)cc1F)CCC2.
What is the InChIKey of N-(5-chloro-2,4-difluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is NBUQBBPHEXECBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6O3/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)27-14-7-11(23)12(24)8-13(14)25/h7-9H,2-6H2,1H3,(H,27,33)(H,28,34)(H,26,29,30).
What are the key properties of N-(5-chloro-2,4-difluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(5-chloro-2,4-difluorophenyl)-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 488.88 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-difluorophenyl)-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 134285222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).