N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C22H22ClFN4O4 — CID 134285256

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2CCC3)CC1
InChIInChI=1S/C22H22ClFN4O4/c1-11-16(18(29)20(31)27-22(7-8-22)21(32)25-2)15-4-3-9-28(15)17(11)19(30)26-12-5-6-14(24)13(23)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,25,32)(H,26,30)(H,27,31)
InChIKeyVODUOCVTPPLDOX-UHFFFAOYSA-N
MW460.89 g/mol
LogP2.37
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285256) has the molecular formula C22H22ClFN4O4 and a molecular weight of 460.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285256
Molecular FormulaC22H22ClFN4O4
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2CCC3)CC1
InChIInChI=1S/C22H22ClFN4O4/c1-11-16(18(29)20(31)27-22(7-8-22)21(32)25-2)15-4-3-9-28(15)17(11)19(30)26-12-5-6-14(24)13(23)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,25,32)(H,26,30)(H,27,31)
InChIKeyVODUOCVTPPLDOX-UHFFFAOYSA-N
XLogP2.37
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285256) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2CCC3)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is VODUOCVTPPLDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O4/c1-11-16(18(29)20(31)27-22(7-8-22)21(32)25-2)15-4-3-9-28(15)17(11)19(30)26-12-5-6-14(24)13(23)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,25,32)(H,26,30)(H,27,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 460.89 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(methylcarbamoyl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).