(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide

About (2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide

(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide (PubChem CID 155268930) has the molecular formula C21H20F3N7O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is (2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
PubChem CID	155268930
Molecular Formula	C21H20F3N7O3
Molecular Weight	475.43 g/mol
Exact Mass	475.16
IUPAC Name	(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
SMILES	C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)NC1(c2cn[nH]n2)CC(F)(F)C1
InChI	InChI=1S/C21H20F3N7O3/c1-11-14(17(32)27-13-2-3-15(22)12(6-13)7-25)4-5-31(11)19(34)18(33)28-20(9-21(23,24)10-20)16-8-26-30-29-16/h2-3,6,8,11,14H,4-5,9-10H2,1H3,(H,27,32)(H,28,33)(H,26,29,30)/t11-,14-/m0/s1
InChIKey	BEBWIIBVDORAME-FZMZJTMJSA-N
XLogP	1.43
TPSA	143.87 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.43
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide (CID 155268930) is (2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide is C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)CCN1C(=O)C(=O)NC1(c2cn[nH]n2)CC(F)(F)C1.

What is the InChIKey of (2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide?

The InChIKey is BEBWIIBVDORAME-FZMZJTMJSA-N. The full InChI is InChI=1S/C21H20F3N7O3/c1-11-14(17(32)27-13-2-3-15(22)12(6-13)7-25)4-5-31(11)19(34)18(33)28-20(9-21(23,24)10-20)16-8-26-30-29-16/h2-3,6,8,11,14H,4-5,9-10H2,1H3,(H,27,32)(H,28,33)(H,26,29,30)/t11-,14-/m0/s1.

What are the key properties of (2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide?

(2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide has a molecular weight of 475.43 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 155268930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).