N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide

About N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide

N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide (PubChem CID 126488153) has the molecular formula C21H22F2N6O2S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound Name	N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
PubChem CID	126488153
Molecular Formula	C21H22F2N6O2S
Molecular Weight	460.51 g/mol
Exact Mass	460.15
IUPAC Name	N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
SMILES	C#CCOc1cnc(C(=O)Nc2cnc(F)c([C@]3(C)C[C@](C)(CF)SC(N)=N3)c2)c(C)n1
InChI	InChI=1S/C21H22F2N6O2S/c1-5-6-31-15-9-25-16(12(2)27-15)18(30)28-13-7-14(17(23)26-8-13)21(4)10-20(3,11-22)32-19(24)29-21/h1,7-9H,6,10-11H2,2-4H3,(H2,24,29)(H,28,30)/t20-,21+/m1/s1
InChIKey	KKRLKUDGXHELTM-RTWAWAEBSA-N
XLogP	2.98
TPSA	115.38 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide?

The IUPAC name of N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide (CID 126488153) is N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide.

What is the SMILES notation for N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide?

The canonical SMILES for N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide is C#CCOc1cnc(C(=O)Nc2cnc(F)c([C@]3(C)C[C@](C)(CF)SC(N)=N3)c2)c(C)n1.

What is the InChIKey of N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide?

The InChIKey is KKRLKUDGXHELTM-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H22F2N6O2S/c1-5-6-31-15-9-25-16(12(2)27-15)18(30)28-13-7-14(17(23)26-8-13)21(4)10-20(3,11-22)32-19(24)29-21/h1,7-9H,6,10-11H2,2-4H3,(H2,24,29)(H,28,30)/t20-,21+/m1/s1.

What are the key properties of N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide?

N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 126488153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).