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

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

(3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide (PubChem CID 155268824) has the molecular formula C20H18F3N7O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is (3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
PubChem CID	155268824
Molecular Formula	C20H18F3N7O3
Molecular Weight	461.40 g/mol
Exact Mass	461.14
IUPAC Name	(3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
SMILES	N#Cc1cc(NC(=O)[C@H]2CCN(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)C2)ccc1F
InChI	InChI=1S/C20H18F3N7O3/c21-14-2-1-13(5-12(14)6-24)26-16(31)11-3-4-30(8-11)18(33)17(32)27-19(9-20(22,23)10-19)15-7-25-29-28-15/h1-2,5,7,11H,3-4,8-10H2,(H,26,31)(H,27,32)(H,25,28,29)/t11-/m0/s1
InChIKey	GMGCTUNVOWLFPZ-NSHDSACASA-N
XLogP	1.04
TPSA	143.87 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.40
LogP ≤ 5	1.04
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 (3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide (CID 155268824) is (3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide is N#Cc1cc(NC(=O)[C@H]2CCN(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)C2)ccc1F.

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

The InChIKey is GMGCTUNVOWLFPZ-NSHDSACASA-N. The full InChI is InChI=1S/C20H18F3N7O3/c21-14-2-1-13(5-12(14)6-24)26-16(31)11-3-4-30(8-11)18(33)17(32)27-19(9-20(22,23)10-19)15-7-25-29-28-15/h1-2,5,7,11H,3-4,8-10H2,(H,26,31)(H,27,32)(H,25,28,29)/t11-/m0/s1.

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

(3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155268824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).