N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C27H28ClF3N4O4 — CID 134285115

IUPACN-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(CN3CC4(COC4)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C27H28ClF3N4O4/c1-15-20(19-3-2-6-35(19)21(15)23(37)32-16-4-5-18(29)17(28)7-16)22(36)24(38)33-26(8-27(30,31)9-26)12-34-10-25(11-34)13-39-14-25/h4-5,7H,2-3,6,8-14H2,1H3,(H,32,37)(H,33,38)
InChIKeyBKIRECDNYAVAGP-UHFFFAOYSA-N
MW564.99 g/mol
LogP3.59
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285115) has the molecular formula C27H28ClF3N4O4 and a molecular weight of 564.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285115
Molecular FormulaC27H28ClF3N4O4
Molecular Weight564.99 g/mol
Exact Mass564.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(CN3CC4(COC4)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C27H28ClF3N4O4/c1-15-20(19-3-2-6-35(19)21(15)23(37)32-16-4-5-18(29)17(28)7-16)22(36)24(38)33-26(8-27(30,31)9-26)12-34-10-25(11-34)13-39-14-25/h4-5,7H,2-3,6,8-14H2,1H3,(H,32,37)(H,33,38)
InChIKeyBKIRECDNYAVAGP-UHFFFAOYSA-N
XLogP3.59
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.99
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-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285115) is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(CN3CC4(COC4)C3)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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is BKIRECDNYAVAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O4/c1-15-20(19-3-2-6-35(19)21(15)23(37)32-16-4-5-18(29)17(28)7-16)22(36)24(38)33-26(8-27(30,31)9-26)12-34-10-25(11-34)13-39-14-25/h4-5,7H,2-3,6,8-14H2,1H3,(H,32,37)(H,33,38).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 564.99 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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).