N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

About N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607596) has the molecular formula C19H23FN6OS and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name	N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID	146607596
Molecular Formula	C19H23FN6OS
Molecular Weight	402.50 g/mol
Exact Mass	402.16
IUPAC Name	N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES	C/N=S1\NC(C(C)C)CCc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1
InChI	InChI=1S/C19H23FN6OS/c1-11(2)15-6-5-14-16(28(22-3)25-15)10-26(4)18(14)19(27)24-12-7-13(9-21)23-17(20)8-12/h7-8,10-11,15H,5-6H2,1-4H3,(H,22,25)(H,23,24,27)
InChIKey	DVUXFMUXVHWLBB-UHFFFAOYSA-N
XLogP	2.95
TPSA	95.10 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607596) is N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is C/N=S1\NC(C(C)C)CCc2c1cn(C)c2C(=O)Nc1cc(F)nc(C#N)c1.

What is the InChIKey of N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is DVUXFMUXVHWLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6OS/c1-11(2)15-6-5-14-16(28(22-3)25-15)10-26(4)18(14)19(27)24-12-7-13(9-21)23-17(20)8-12/h7-8,10-11,15H,5-6H2,1-4H3,(H,22,25)(H,23,24,27).

What are the key properties of N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).