(1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine

C24H23F3N4O3S — CID 135126330

IUPAC(1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
SMILESC#CC(C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)[C@@]4(CF)CC[C@@H]3S4(=O)=O)c2)cn1
InChIInChI=1S/C24H23F3N4O3S/c1-4-14(2)34-21-12-29-19(11-30-21)18(27)10-15-5-6-17(26)16(9-15)23(3)20-7-8-24(13-25,22(28)31-23)35(20,32)33/h1,5-6,9-12,14,20H,7-8,13H2,2-3H3,(H2,28,31)/b18-10-/t14?,20-,23+,24-/m0/s1
InChIKeyOFMNRFWBSOZHFP-ORRBMTCQSA-N
MW504.53 g/mol
LogP3.36
Rot. Bonds6

About (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine

(1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (PubChem CID 135126330) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine.

Molecular Properties

Compound Name(1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
PubChem CID135126330
Molecular FormulaC24H23F3N4O3S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name(1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
SMILESC#CC(C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)[C@@]4(CF)CC[C@@H]3S4(=O)=O)c2)cn1
InChIInChI=1S/C24H23F3N4O3S/c1-4-14(2)34-21-12-29-19(11-30-21)18(27)10-15-5-6-17(26)16(9-15)23(3)20-7-8-24(13-25,22(28)31-23)35(20,32)33/h1,5-6,9-12,14,20H,7-8,13H2,2-3H3,(H2,28,31)/b18-10-/t14?,20-,23+,24-/m0/s1
InChIKeyOFMNRFWBSOZHFP-ORRBMTCQSA-N
XLogP3.36
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine with MolForge

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Related Compounds

(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
CID 135125154
[(1R,4R,5S)-4-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamic acid
CID 135126457
(4R)-4-(5-bromo-2-fluorophenyl)-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
CID 142379293
4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 166991047
(4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 135126534
5-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126112
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-hex-4-yn-3-yloxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125008
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135126301
(2S,5R)-2-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-5-(fluoromethyl)-2-methyl-5-methylsulfonyl-3,4-dihydropyridin-6-amine
CID 155003835
(1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one
CID 126557668
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557048
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135126339

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The IUPAC name of (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine (CID 135126330) is (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine.
What is the SMILES notation for (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The canonical SMILES for (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine is C#CC(C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)[C@@]4(CF)CC[C@@H]3S4(=O)=O)c2)cn1.
What is the InChIKey of (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
The InChIKey is OFMNRFWBSOZHFP-ORRBMTCQSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c1-4-14(2)34-21-12-29-19(11-30-21)18(27)10-15-5-6-17(26)16(9-15)23(3)20-7-8-24(13-25,22(28)31-23)35(20,32)33/h1,5-6,9-12,14,20H,7-8,13H2,2-3H3,(H2,28,31)/b18-10-/t14?,20-,23+,24-/m0/s1.
What are the key properties of (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine?
(1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine has a molecular weight of 504.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine is sourced from PubChem (CID 135126330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).