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

C26H28ClF3N4O4 — CID 134302950

IUPACN-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(CN3CCOCC3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C26H28ClF3N4O4/c1-15-20(19-3-2-6-34(19)21(15)23(36)31-16-4-5-18(28)17(27)11-16)22(35)24(37)32-25(12-26(29,30)13-25)14-33-7-9-38-10-8-33/h4-5,11H,2-3,6-10,12-14H2,1H3,(H,31,36)(H,32,37)
InChIKeyXKOCMBRSUJLQAP-UHFFFAOYSA-N
MW552.98 g/mol
LogP3.59
Rot. Bonds7

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

N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134302950) has the molecular formula C26H28ClF3N4O4 and a molecular weight of 552.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134302950
Molecular FormulaC26H28ClF3N4O4
Molecular Weight552.98 g/mol
Exact Mass552.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(CN3CCOCC3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C26H28ClF3N4O4/c1-15-20(19-3-2-6-34(19)21(15)23(36)31-16-4-5-18(28)17(27)11-16)22(35)24(37)32-25(12-26(29,30)13-25)14-33-7-9-38-10-8-33/h4-5,11H,2-3,6-10,12-14H2,1H3,(H,31,36)(H,32,37)
InChIKeyXKOCMBRSUJLQAP-UHFFFAOYSA-N
XLogP3.59
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.98
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134302950) is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(CN3CCOCC3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is XKOCMBRSUJLQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O4/c1-15-20(19-3-2-6-34(19)21(15)23(36)31-16-4-5-18(28)17(27)11-16)22(35)24(37)32-25(12-26(29,30)13-25)14-33-7-9-38-10-8-33/h4-5,11H,2-3,6-10,12-14H2,1H3,(H,31,36)(H,32,37).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 552.98 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(morpholin-4-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134302950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).