(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C21H18F4N6OS — CID 118865879

IUPAC(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2n1
InChIInChI=1S/C21H18F4N6OS/c1-20(13-7-21(13,18(24)25)33-19(26)31-20)10-5-9(6-11(22)15(10)23)29-17-16-12(3-4-27-17)30-14(32-2)8-28-16/h3-6,8,13,18H,7H2,1-2H3,(H2,26,31)(H,27,29)/t13-,20+,21-/m0/s1
InChIKeyPLVZVBKCPZCSOI-DYXDTQHNSA-N
MW478.48 g/mol
LogP4.36
Rot. Bonds5

About (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118865879) has the molecular formula C21H18F4N6OS and a molecular weight of 478.48 g/mol. Its IUPAC name is (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118865879
Molecular FormulaC21H18F4N6OS
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC Name(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2n1
InChIInChI=1S/C21H18F4N6OS/c1-20(13-7-21(13,18(24)25)33-19(26)31-20)10-5-9(6-11(22)15(10)23)29-17-16-12(3-4-27-17)30-14(32-2)8-28-16/h3-6,8,13,18H,7H2,1-2H3,(H2,26,31)(H,27,29)/t13-,20+,21-/m0/s1
InChIKeyPLVZVBKCPZCSOI-DYXDTQHNSA-N
XLogP4.36
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-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 (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118865879) is (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is COc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2n1.
What is the InChIKey of (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is PLVZVBKCPZCSOI-DYXDTQHNSA-N. The full InChI is InChI=1S/C21H18F4N6OS/c1-20(13-7-21(13,18(24)25)33-19(26)31-20)10-5-9(6-11(22)15(10)23)29-17-16-12(3-4-27-17)30-14(32-2)8-28-16/h3-6,8,13,18H,7H2,1-2H3,(H2,26,31)(H,27,29)/t13-,20+,21-/m0/s1.
What are the key properties of (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 478.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118865879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).