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

C23H21ClF4N4O4 — CID 134285192

IUPACN-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3F)n3c2CCC3)CC(F)(F)C1
InChIInChI=1S/C23H21ClF4N4O4/c1-10-14(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)13-4-3-7-32(13)17(10)19(34)30-12-6-5-11(25)15(24)16(12)26/h5-6H,3-4,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)
InChIKeyIBSSASJIBCBIDQ-UHFFFAOYSA-N
MW528.89 g/mol
LogP3.14
Rot. Bonds6

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

N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285192) has the molecular formula C23H21ClF4N4O4 and a molecular weight of 528.89 g/mol. Its IUPAC name is N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285192
Molecular FormulaC23H21ClF4N4O4
Molecular Weight528.89 g/mol
Exact Mass528.12
IUPAC NameN-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3F)n3c2CCC3)CC(F)(F)C1
InChIInChI=1S/C23H21ClF4N4O4/c1-10-14(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)13-4-3-7-32(13)17(10)19(34)30-12-6-5-11(25)15(24)16(12)26/h5-6H,3-4,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)
InChIKeyIBSSASJIBCBIDQ-UHFFFAOYSA-N
XLogP3.14
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.89
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285192) is N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-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(Cl)c3F)n3c2CCC3)CC(F)(F)C1.
What is the InChIKey of N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is IBSSASJIBCBIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N4O4/c1-10-14(18(33)20(35)31-22(21(36)29-2)8-23(27,28)9-22)13-4-3-7-32(13)17(10)19(34)30-12-6-5-11(25)15(24)16(12)26/h5-6H,3-4,7-9H2,1-2H3,(H,29,36)(H,30,34)(H,31,35).
What are the key properties of N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 528.89 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,4-difluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).