4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide

About 4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide

4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 123679382) has the molecular formula C20H16F3N5O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name	4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide
PubChem CID	123679382
Molecular Formula	C20H16F3N5O2S
Molecular Weight	447.44 g/mol
Exact Mass	447.10
IUPAC Name	4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide
SMILES	CNC(=O)c1ccc(N2CCCC(=O)N(c3cnc(C#N)c(C(F)F)c3)C2=S)cc1F
InChI	InChI=1S/C20H16F3N5O2S/c1-25-19(30)13-5-4-11(8-15(13)21)27-6-2-3-17(29)28(20(27)31)12-7-14(18(22)23)16(9-24)26-10-12/h4-5,7-8,10,18H,2-3,6H2,1H3,(H,25,30)
InChIKey	APLWWHWDDBGRLH-UHFFFAOYSA-N
XLogP	3.31
TPSA	89.33 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide (CID 123679382) is 4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2CCCC(=O)N(c3cnc(C#N)c(C(F)F)c3)C2=S)cc1F.

What is the InChIKey of 4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide?

The InChIKey is APLWWHWDDBGRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S/c1-25-19(30)13-5-4-11(8-15(13)21)27-6-2-3-17(29)28(20(27)31)12-7-14(18(22)23)16(9-24)26-10-12/h4-5,7-8,10,18H,2-3,6H2,1H3,(H,25,30).

What are the key properties of 4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide?

4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 447.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 123679382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).