(2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide

About (2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide

(2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide (PubChem CID 155277100) has the molecular formula C21H22ClF3N6O3 and a molecular weight of 498.89 g/mol. Its IUPAC name is (2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-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-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
PubChem CID	155277100
Molecular Formula	C21H22ClF3N6O3
Molecular Weight	498.89 g/mol
Exact Mass	498.14
IUPAC Name	(2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
SMILES	Cc1cc(NC(=O)[C@H]2CCN(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)[C@H]2C)cc(Cl)c1F
InChI	InChI=1S/C21H22ClF3N6O3/c1-10-5-12(6-14(22)16(10)23)27-17(32)13-3-4-31(11(13)2)19(34)18(33)28-20(8-21(24,25)9-20)15-7-26-30-29-15/h5-7,11,13H,3-4,8-9H2,1-2H3,(H,27,32)(H,28,33)(H,26,29,30)/t11-,13-/m0/s1
InChIKey	JZPMISPXTCKPLL-AAEUAGOBSA-N
XLogP	2.52
TPSA	120.08 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.89
LogP ≤ 5	2.52
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 (2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-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-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide (CID 155277100) is (2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-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-chloro-4-fluoro-5-methylphenyl)-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-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide is Cc1cc(NC(=O)[C@H]2CCN(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)[C@H]2C)cc(Cl)c1F.

What is the InChIKey of (2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide?

The InChIKey is JZPMISPXTCKPLL-AAEUAGOBSA-N. The full InChI is InChI=1S/C21H22ClF3N6O3/c1-10-5-12(6-14(22)16(10)23)27-17(32)13-3-4-31(11(13)2)19(34)18(33)28-20(8-21(24,25)9-20)15-7-26-30-29-15/h5-7,11,13H,3-4,8-9H2,1-2H3,(H,27,32)(H,28,33)(H,26,29,30)/t11-,13-/m0/s1.

What are the key properties of (2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide?

(2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide has a molecular weight of 498.89 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 155277100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).