N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

About N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285057) has the molecular formula C23H26ClFN4O4 and a molecular weight of 476.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name	N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID	134285057
Molecular Formula	C23H26ClFN4O4
Molecular Weight	476.94 g/mol
Exact Mass	476.16
IUPAC Name	N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILES	CNC(=O)[C@@H](NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(Cl)c2)n2c1CCC2)C(C)C
InChI	InChI=1S/C23H26ClFN4O4/c1-11(2)18(21(31)26-4)28-23(33)20(30)17-12(3)19(29-9-5-6-16(17)29)22(32)27-13-7-8-15(25)14(24)10-13/h7-8,10-11,18H,5-6,9H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/t18-/m0/s1
InChIKey	QHGFTHBOWDIITM-SFHVURJKSA-N
XLogP	2.86
TPSA	109.30 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285057) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)[C@@H](NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(Cl)c2)n2c1CCC2)C(C)C.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is QHGFTHBOWDIITM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26ClFN4O4/c1-11(2)18(21(31)26-4)28-23(33)20(30)17-12(3)19(29-9-5-6-16(17)29)22(32)27-13-7-8-15(25)14(24)10-13/h7-8,10-11,18H,5-6,9H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/t18-/m0/s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 476.94 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).