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

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

(3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 155268815) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID	155268815
Molecular Formula	C20H21F3N6O3
Molecular Weight	450.42 g/mol
Exact Mass	450.16
IUPAC Name	(3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
SMILES	Cc1cc(NC(=O)[C@H]2CCN(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)C2)ccc1F
InChI	InChI=1S/C20H21F3N6O3/c1-11-6-13(2-3-14(11)21)25-16(30)12-4-5-29(8-12)18(32)17(31)26-19(9-20(22,23)10-19)15-7-24-28-27-15/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,25,30)(H,26,31)(H,24,27,28)/t12-/m0/s1
InChIKey	DAFJUYAYRXQBEZ-LBPRGKRZSA-N
XLogP	1.48
TPSA	120.08 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	1.48
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 (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide (CID 155268815) is (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide is 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)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide?

The InChIKey is DAFJUYAYRXQBEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-11-6-13(2-3-14(11)21)25-16(30)12-4-5-29(8-12)18(32)17(31)26-19(9-20(22,23)10-19)15-7-24-28-27-15/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,25,30)(H,26,31)(H,24,27,28)/t12-/m0/s1.

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

(3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155268815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).