(6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C23H21F5N4O4 — CID 134302987

IUPAC(6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2C[C@@H](F)C3)CC(F)(F)C1
InChIInChI=1S/C23H21F5N4O4/c1-10-16(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)15-5-11(24)7-32(15)17(10)19(34)30-12-3-4-13(25)14(26)6-12/h3-4,6,11H,5,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t11-/m1/s1
InChIKeySDAZRWFJYLRAQW-LLVKDONJSA-N
MW512.44 g/mol
LogP2.43
Rot. Bonds6

About (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

(6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134302987) has the molecular formula C23H21F5N4O4 and a molecular weight of 512.44 g/mol. Its IUPAC name is (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name(6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134302987
Molecular FormulaC23H21F5N4O4
Molecular Weight512.44 g/mol
Exact Mass512.15
IUPAC Name(6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2C[C@@H](F)C3)CC(F)(F)C1
InChIInChI=1S/C23H21F5N4O4/c1-10-16(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)15-5-11(24)7-32(15)17(10)19(34)30-12-3-4-13(25)14(26)6-12/h3-4,6,11H,5,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t11-/m1/s1
InChIKeySDAZRWFJYLRAQW-LLVKDONJSA-N
XLogP2.43
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 52.43
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 (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134302987) is (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2C[C@@H](F)C3)CC(F)(F)C1.
What is the InChIKey of (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is SDAZRWFJYLRAQW-LLVKDONJSA-N. The full InChI is InChI=1S/C23H21F5N4O4/c1-10-16(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)15-5-11(24)7-32(15)17(10)19(34)30-12-3-4-13(25)14(26)6-12/h3-4,6,11H,5,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t11-/m1/s1.
What are the key properties of (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
(6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 512.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134302987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).