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

C24H25ClF2N4O5 — CID 134598970

IUPAC(6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2C[C@@H](O)C3)CC(F)(F)C1
InChIInChI=1S/C24H25ClF2N4O5/c1-11-4-5-13(6-15(11)25)29-20(34)18-12(2)17(16-7-14(32)8-31(16)18)19(33)21(35)30-23(22(36)28-3)9-24(26,27)10-23/h4-6,14,32H,7-10H2,1-3H3,(H,28,36)(H,29,34)(H,30,35)/t14-/m1/s1
InChIKeyYMGMBUXBKFKRMQ-CQSZACIVSA-N
MW522.94 g/mol
LogP2.14
Rot. Bonds6

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

(6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134598970) has the molecular formula C24H25ClF2N4O5 and a molecular weight of 522.94 g/mol. Its IUPAC name is (6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name(6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134598970
Molecular FormulaC24H25ClF2N4O5
Molecular Weight522.94 g/mol
Exact Mass522.15
IUPAC Name(6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2C[C@@H](O)C3)CC(F)(F)C1
InChIInChI=1S/C24H25ClF2N4O5/c1-11-4-5-13(6-15(11)25)29-20(34)18-12(2)17(16-7-14(32)8-31(16)18)19(33)21(35)30-23(22(36)28-3)9-24(26,27)10-23/h4-6,14,32H,7-10H2,1-3H3,(H,28,36)(H,29,34)(H,30,35)/t14-/m1/s1
InChIKeyYMGMBUXBKFKRMQ-CQSZACIVSA-N
XLogP2.14
TPSA129.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.94
LogP ≤ 52.14
H-Bond Donors ≤ 54
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 (6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of (6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134598970) is (6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for (6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for (6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2C[C@@H](O)C3)CC(F)(F)C1.
What is the InChIKey of (6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is YMGMBUXBKFKRMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25ClF2N4O5/c1-11-4-5-13(6-15(11)25)29-20(34)18-12(2)17(16-7-14(32)8-31(16)18)19(33)21(35)30-23(22(36)28-3)9-24(26,27)10-23/h4-6,14,32H,7-10H2,1-3H3,(H,28,36)(H,29,34)(H,30,35)/t14-/m1/s1.
What are the key properties of (6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
(6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 522.94 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(3-chloro-4-methylphenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134598970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).