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

C23H22F5N5O4 — CID 134285278

IUPAC1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2CCC3)CC(F)(F)C1
InChIInChI=1S/C23H22F5N5O4/c1-10-13(17(34)20(36)32-22(21(37)29-2)8-23(27,28)9-22)12-4-3-7-33(12)16(10)19(35)31-11-5-6-30-15(14(11)24)18(25)26/h5-6,18H,3-4,7-9H2,1-2H3,(H,29,37)(H,32,36)(H,30,31,35)
InChIKeyKYQJFMXGDILKQG-UHFFFAOYSA-N
MW527.45 g/mol
LogP2.68
Rot. Bonds7

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

1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285278) has the molecular formula C23H22F5N5O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285278
Molecular FormulaC23H22F5N5O4
Molecular Weight527.45 g/mol
Exact Mass527.16
IUPAC Name1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2CCC3)CC(F)(F)C1
InChIInChI=1S/C23H22F5N5O4/c1-10-13(17(34)20(36)32-22(21(37)29-2)8-23(27,28)9-22)12-4-3-7-33(12)16(10)19(35)31-11-5-6-30-15(14(11)24)18(25)26/h5-6,18H,3-4,7-9H2,1-2H3,(H,29,37)(H,32,36)(H,30,31,35)
InChIKeyKYQJFMXGDILKQG-UHFFFAOYSA-N
XLogP2.68
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285278) is 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2CCC3)CC(F)(F)C1.
What is the InChIKey of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is KYQJFMXGDILKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N5O4/c1-10-13(17(34)20(36)32-22(21(37)29-2)8-23(27,28)9-22)12-4-3-7-33(12)16(10)19(35)31-11-5-6-30-15(14(11)24)18(25)26/h5-6,18H,3-4,7-9H2,1-2H3,(H,29,37)(H,32,36)(H,30,31,35).
What are the key properties of 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 527.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).