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

C19H17ClF2N4O2S2 — CID 126556863

IUPAC(1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@]1(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(S(C)(=O)=O)C[C@H]21
InChIInChI=1S/C19H17ClF2N4O2S2/c1-18(15-7-19(15,30(2,27)28)29-17(23)26-18)11-5-10(3-4-12(11)21)6-13(22)14-8-25-16(20)9-24-14/h3-6,8-9,15H,7H2,1-2H3,(H2,23,26)/b13-6-/t15-,18+,19+/m0/s1
InChIKeyRACZYCUUTKISCV-OCVCIRIZSA-N
MW470.95 g/mol
LogP3.77
Rot. Bonds4

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

(1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 126556863) has the molecular formula C19H17ClF2N4O2S2 and a molecular weight of 470.95 g/mol. Its IUPAC name is (1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID126556863
Molecular FormulaC19H17ClF2N4O2S2
Molecular Weight470.95 g/mol
Exact Mass470.04
IUPAC Name(1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@]1(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(S(C)(=O)=O)C[C@H]21
InChIInChI=1S/C19H17ClF2N4O2S2/c1-18(15-7-19(15,30(2,27)28)29-17(23)26-18)11-5-10(3-4-12(11)21)6-13(22)14-8-25-16(20)9-24-14/h3-6,8-9,15H,7H2,1-2H3,(H2,23,26)/b13-6-/t15-,18+,19+/m0/s1
InChIKeyRACZYCUUTKISCV-OCVCIRIZSA-N
XLogP3.77
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 126556863) is (1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C[C@]1(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(S(C)(=O)=O)C[C@H]21.
What is the InChIKey of (1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is RACZYCUUTKISCV-OCVCIRIZSA-N. The full InChI is InChI=1S/C19H17ClF2N4O2S2/c1-18(15-7-19(15,30(2,27)28)29-17(23)26-18)11-5-10(3-4-12(11)21)6-13(22)14-8-25-16(20)9-24-14/h3-6,8-9,15H,7H2,1-2H3,(H2,23,26)/b13-6-/t15-,18+,19+/m0/s1.
What are the key properties of (1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 470.95 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 126556863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).