6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C19H14F2N4S — CID 135126429

IUPAC6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1
InChIInChI=1S/C19H14F2N4S/c1-19(6-7-26-18(23)25-19)14-8-12(2-4-15(14)20)9-16(21)17-5-3-13(10-22)11-24-17/h2-9,11H,1H3,(H2,23,25)/b16-9-/t19-/m0/s1
InChIKeyWKOIVUXVVOAIDL-QHVUTBCBSA-N
MW368.41 g/mol
LogP4.35
Rot. Bonds3

About 6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135126429) has the molecular formula C19H14F2N4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135126429
Molecular FormulaC19H14F2N4S
Molecular Weight368.41 g/mol
Exact Mass368.09
IUPAC Name6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1
InChIInChI=1S/C19H14F2N4S/c1-19(6-7-26-18(23)25-19)14-8-12(2-4-15(14)20)9-16(21)17-5-3-13(10-22)11-24-17/h2-9,11H,1H3,(H2,23,25)/b16-9-/t19-/m0/s1
InChIKeyWKOIVUXVVOAIDL-QHVUTBCBSA-N
XLogP4.35
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126524759
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135125833
6-[(Z)-2-[3-[(1S,5S,7S)-3-amino-5,7-dimethyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303413
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(3R)-3-methylpyrrolidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135302145
6-[(Z)-2-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135126511
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126557242
6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126558750
6-[(Z)-2-[3-[(1S)-3-amino-7,7-difluoro-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126555303
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(isoindole-2-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 126524376
(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126557225
(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-N-methylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
CID 135303577
tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 142379276

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135126429) is 6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is C[C@@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1.
What is the InChIKey of 6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is WKOIVUXVVOAIDL-QHVUTBCBSA-N. The full InChI is InChI=1S/C19H14F2N4S/c1-19(6-7-26-18(23)25-19)14-8-12(2-4-15(14)20)9-16(21)17-5-3-13(10-22)11-24-17/h2-9,11H,1H3,(H2,23,25)/b16-9-/t19-/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 368.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135126429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).