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

C20H16ClF4N3OS — CID 126557608

IUPAC[(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-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)c3ccc(Cl)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
InChIInChI=1S/C20H16ClF4N3OS/c1-18(16-19(9-29,20(16,24)25)30-17(26)28-18)12-6-10(2-4-13(12)22)7-14(23)15-5-3-11(21)8-27-15/h2-8,16,29H,9H2,1H3,(H2,26,28)/b14-7-/t16-,18+,19+/m0/s1
InChIKeyDJANIPFHGUAKPD-HREYTAOQSA-N
MW457.88 g/mol
LogP4.61
Rot. Bonds4

About [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-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-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 126557608) has the molecular formula C20H16ClF4N3OS and a molecular weight of 457.88 g/mol. Its IUPAC name is [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-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-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
PubChem CID126557608
Molecular FormulaC20H16ClF4N3OS
Molecular Weight457.88 g/mol
Exact Mass457.06
IUPAC Name[(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-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)c3ccc(Cl)cn3)ccc2F)N=C(N)S[C@]2(CO)[C@H]1C2(F)F
InChIInChI=1S/C20H16ClF4N3OS/c1-18(16-19(9-29,20(16,24)25)30-17(26)28-18)12-6-10(2-4-13(12)22)7-14(23)15-5-3-11(21)8-27-15/h2-8,16,29H,9H2,1H3,(H2,26,28)/b14-7-/t16-,18+,19+/m0/s1
InChIKeyDJANIPFHGUAKPD-HREYTAOQSA-N
XLogP4.61
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-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 293
CID 126523873
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 248
CID 126555281
US10246429, Example 252
CID 126555288
US10246429, Example 258
CID 126555302
US10246429, Example 113
CID 126556780
US10246429, Example 254
CID 126556897
US10246429, Example 114
CID 126557054
US10246429, Example 257
CID 126557170

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-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-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 126557608) is [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-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-chloro-2-pyridinyl)-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-chloro-2-pyridinyl)-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)c3ccc(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-chloro-2-pyridinyl)-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 DJANIPFHGUAKPD-HREYTAOQSA-N. The full InChI is InChI=1S/C20H16ClF4N3OS/c1-18(16-19(9-29,20(16,24)25)30-17(26)28-18)12-6-10(2-4-13(12)22)7-14(23)15-5-3-11(21)8-27-15/h2-8,16,29H,9H2,1H3,(H2,26,28)/b14-7-/t16-,18+,19+/m0/s1.
What are the key properties of [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-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-chloro-2-pyridinyl)-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 457.88 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-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 126557608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).