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

C22H20ClF3N4O4 — CID 134285202

IUPAC1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C(N)=O)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C22H20ClF3N4O4/c1-10-15(17(31)19(33)29-21(20(27)34)8-22(25,26)9-21)14-3-2-6-30(14)16(10)18(32)28-11-4-5-13(24)12(23)7-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,27,34)(H,28,32)(H,29,33)
InChIKeyASFPLQAOHPBYBX-UHFFFAOYSA-N
MW496.87 g/mol
LogP2.74
Rot. Bonds6

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

1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285202) has the molecular formula C22H20ClF3N4O4 and a molecular weight of 496.87 g/mol. Its IUPAC name is 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285202
Molecular FormulaC22H20ClF3N4O4
Molecular Weight496.87 g/mol
Exact Mass496.11
IUPAC Name1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C(N)=O)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C22H20ClF3N4O4/c1-10-15(17(31)19(33)29-21(20(27)34)8-22(25,26)9-21)14-3-2-6-30(14)16(10)18(32)28-11-4-5-13(24)12(23)7-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,27,34)(H,28,32)(H,29,33)
InChIKeyASFPLQAOHPBYBX-UHFFFAOYSA-N
XLogP2.74
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.87
LogP ≤ 52.74
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 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285202) is 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C(N)=O)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.
What is the InChIKey of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is ASFPLQAOHPBYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4/c1-10-15(17(31)19(33)29-21(20(27)34)8-22(25,26)9-21)14-3-2-6-30(14)16(10)18(32)28-11-4-5-13(24)12(23)7-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,27,34)(H,28,32)(H,29,33).
What are the key properties of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 496.87 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).