[(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C19H15ClF4N4OS — CID 126555288

IUPAC[(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC[C@]1(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
InChIInChI=1S/C19H15ClF4N4OS/c1-17(15-18(8-29,19(15,23)24)30-16(25)28-17)10-4-9(2-3-11(10)21)5-12(22)13-6-27-14(20)7-26-13/h2-7,15,29H,8H2,1H3,(H2,25,28)/b12-5-/t15-,17+,18+/m0/s1
InChIKeyGVMSVHLCVOJVER-LPKPKNFYSA-N
MW458.87 g/mol
LogP4.01
Rot. Bonds4

About [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 126555288) has the molecular formula C19H15ClF4N4OS and a molecular weight of 458.87 g/mol. Its IUPAC name is [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
PubChem CID126555288
Molecular FormulaC19H15ClF4N4OS
Molecular Weight458.87 g/mol
Exact Mass458.06
IUPAC Name[(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC[C@]1(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
InChIInChI=1S/C19H15ClF4N4OS/c1-17(15-18(8-29,19(15,23)24)30-16(25)28-17)10-4-9(2-3-11(10)21)5-12(22)13-6-27-14(20)7-26-13/h2-7,15,29H,8H2,1H3,(H2,25,28)/b12-5-/t15-,17+,18+/m0/s1
InChIKeyGVMSVHLCVOJVER-LPKPKNFYSA-N
XLogP4.01
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol with MolForge

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Related Compounds

US10246429, Example 100
CID 126524156
US10246429, Example 101
CID 126524829
(1S,5S,6S)-5-[5-[(E)-2-(5-chloro-2-pyridinyl)ethenyl]-2-fluorophenyl]-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 162668731
US10246429, Example 286
CID 126555099
US10246429, Example 253
CID 126555248
US10246429, Example 258
CID 126555302
US10246429, Example 113
CID 126556780
US10246429, Example 254
CID 126556897
US10246429, Example 299
CID 126557060
US10246429, Example 257
CID 126557170
US10246429, Example 261
CID 126557181
US10246429, Example 255
CID 126557608

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The IUPAC name of [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 126555288) is [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.
What is the SMILES notation for [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The canonical SMILES for [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is C[C@]1(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F.
What is the InChIKey of [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The InChIKey is GVMSVHLCVOJVER-LPKPKNFYSA-N. The full InChI is InChI=1S/C19H15ClF4N4OS/c1-17(15-18(8-29,19(15,23)24)30-16(25)28-17)10-4-9(2-3-11(10)21)5-12(22)13-6-27-14(20)7-26-13/h2-7,15,29H,8H2,1H3,(H2,25,28)/b12-5-/t15-,17+,18+/m0/s1.
What are the key properties of [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
[(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 458.87 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 126555288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).