3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C24H23F3N6O3 — CID 139434826

IUPAC3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2)c2n(c1C(=O)C(=O)NC1(c3cn(C)nn3)CC(F)(F)C1)CCC2
InChIInChI=1S/C24H23F3N6O3/c1-13-18(21(35)28-15-7-5-14(25)6-8-15)16-4-3-9-33(16)19(13)20(34)22(36)29-23(11-24(26,27)12-23)17-10-32(2)31-30-17/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,28,35)(H,29,36)
InChIKeyZRRLPSBZRKJLEJ-UHFFFAOYSA-N
MW500.48 g/mol
LogP2.89
Rot. Bonds6

About 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 139434826) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
PubChem CID139434826
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2)c2n(c1C(=O)C(=O)NC1(c3cn(C)nn3)CC(F)(F)C1)CCC2
InChIInChI=1S/C24H23F3N6O3/c1-13-18(21(35)28-15-7-5-14(25)6-8-15)16-4-3-9-33(16)19(13)20(34)22(36)29-23(11-24(26,27)12-23)17-10-32(2)31-30-17/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,28,35)(H,29,36)
InChIKeyZRRLPSBZRKJLEJ-UHFFFAOYSA-N
XLogP2.89
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The IUPAC name of 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 139434826) is 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.
What is the SMILES notation for 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The canonical SMILES for 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is Cc1c(C(=O)Nc2ccc(F)cc2)c2n(c1C(=O)C(=O)NC1(c3cn(C)nn3)CC(F)(F)C1)CCC2.
What is the InChIKey of 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The InChIKey is ZRRLPSBZRKJLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-13-18(21(35)28-15-7-5-14(25)6-8-15)16-4-3-9-33(16)19(13)20(34)22(36)29-23(11-24(26,27)12-23)17-10-32(2)31-30-17/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,28,35)(H,29,36).
What are the key properties of 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 139434826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).