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

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

(3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane (PubChem CID 169428005) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is (3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane.

Molecular Properties

Compound Name	(3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane
PubChem CID	169428005
Molecular Formula	C21H21F3N6O3S
Molecular Weight	494.50 g/mol
Exact Mass	494.13
IUPAC Name	(3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane
SMILES	N#Cc1cc(NC(=O)[C@H]2CCN(C(=O)C(=O)CC3(c4cn[nH]n4)CC(F)(F)C3)C2)ccc1F.S
InChI	InChI=1S/C21H19F3N6O3.H2S/c22-15-2-1-14(5-13(15)7-25)27-18(32)12-3-4-30(9-12)19(33)16(31)6-20(10-21(23,24)11-20)17-8-26-29-28-17;/h1-2,5,8,12H,3-4,6,9-11H2,(H,27,32)(H,26,28,29);1H2/t12-;/m0./s1
InChIKey	OBZDWOBMVNEGAK-YDALLXLXSA-N
XLogP	2.04
TPSA	131.84 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
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-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane?

The IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane (CID 169428005) is (3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane.

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

The canonical SMILES for (3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane is N#Cc1cc(NC(=O)[C@H]2CCN(C(=O)C(=O)CC3(c4cn[nH]n4)CC(F)(F)C3)C2)ccc1F.S.

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

The InChIKey is OBZDWOBMVNEGAK-YDALLXLXSA-N. The full InChI is InChI=1S/C21H19F3N6O3.H2S/c22-15-2-1-14(5-13(15)7-25)27-18(32)12-3-4-30(9-12)19(33)16(31)6-20(10-21(23,24)11-20)17-8-26-29-28-17;/h1-2,5,8,12H,3-4,6,9-11H2,(H,27,32)(H,26,28,29);1H2/t12-;/m0./s1.

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

(3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane has a molecular weight of 494.50 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-cyano-4-fluorophenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 169428005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).