6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile

C22H19FN4OS — CID 161209372

IUPAC6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)SC2=C1CCC2
InChIInChI=1S/C22H19FN4OS/c1-22(15-3-2-4-20(15)29-21(25)27-22)16-9-13(5-7-17(16)23)10-19(28)18-8-6-14(11-24)12-26-18/h5-9,12H,2-4,10H2,1H3,(H2,25,27)/t22-/m0/s1
InChIKeyUWALEXPMLJCFAP-QFIPXVFZSA-N
MW406.49 g/mol
LogP4.23
Rot. Bonds4

About 6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile

6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile (PubChem CID 161209372) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
PubChem CID161209372
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
SMILESC[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)SC2=C1CCC2
InChIInChI=1S/C22H19FN4OS/c1-22(15-3-2-4-20(15)29-21(25)27-22)16-9-13(5-7-17(16)23)10-19(28)18-8-6-14(11-24)12-26-18/h5-9,12H,2-4,10H2,1H3,(H2,25,27)/t22-/m0/s1
InChIKeyUWALEXPMLJCFAP-QFIPXVFZSA-N
XLogP4.23
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-[3-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161209373
6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 58377095
(1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 160803509
6-[2-[3-[(4R,5R,6R)-2-amino-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160722788
(4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide
CID 160607226
6-[2-[3-[(4aR,7S,8aS)-2-amino-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160721765
6-[2-[3-(5-amino-3-fluoro-7-methyl-8H-1,6-naphthyridin-7-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 157480528
6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161191920
6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 162100714
2-[3-[(4S)-2-amino-4-methyl-5,7-dihydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 161385832
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 161162545

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile (CID 161209372) is 6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile is C[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)SC2=C1CCC2.
What is the InChIKey of 6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
The InChIKey is UWALEXPMLJCFAP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-22(15-3-2-4-20(15)29-21(25)27-22)16-9-13(5-7-17(16)23)10-19(28)18-8-6-14(11-24)12-26-18/h5-9,12H,2-4,10H2,1H3,(H2,25,27)/t22-/m0/s1.
What are the key properties of 6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 161209372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).