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

C23H20F2N6O3S2 — CID 118866236

IUPAC(1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)N=C(N)S[C@@]5(S(C)(=O)=O)C[C@@H]45)c3)nccc2n1
InChIInChI=1S/C23H20F2N6O3S2/c1-4-7-34-17-11-28-19-15(30-17)5-6-27-20(19)29-12-8-13(18(25)14(24)9-12)22(2)16-10-23(16,36(3,32)33)35-21(26)31-22/h1,5-6,8-9,11,16H,7,10H2,2-3H3,(H2,26,31)(H,27,29)/t16-,22-,23+/m0/s1
InChIKeyJFFXUDFKLRIJQZ-IRBZQWRBSA-N
MW530.58 g/mol
LogP3.10
Rot. Bonds6

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

(1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118866236) has the molecular formula C23H20F2N6O3S2 and a molecular weight of 530.58 g/mol. Its IUPAC name is (1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118866236
Molecular FormulaC23H20F2N6O3S2
Molecular Weight530.58 g/mol
Exact Mass530.10
IUPAC Name(1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)N=C(N)S[C@@]5(S(C)(=O)=O)C[C@@H]45)c3)nccc2n1
InChIInChI=1S/C23H20F2N6O3S2/c1-4-7-34-17-11-28-19-15(30-17)5-6-27-20(19)29-12-8-13(18(25)14(24)9-12)22(2)16-10-23(16,36(3,32)33)35-21(26)31-22/h1,5-6,8-9,11,16H,7,10H2,2-3H3,(H2,26,31)(H,27,29)/t16-,22-,23+/m0/s1
InChIKeyJFFXUDFKLRIJQZ-IRBZQWRBSA-N
XLogP3.10
TPSA132.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-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,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118866236) is (1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C#CCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)N=C(N)S[C@@]5(S(C)(=O)=O)C[C@@H]45)c3)nccc2n1.
What is the InChIKey of (1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is JFFXUDFKLRIJQZ-IRBZQWRBSA-N. The full InChI is InChI=1S/C23H20F2N6O3S2/c1-4-7-34-17-11-28-19-15(30-17)5-6-27-20(19)29-12-8-13(18(25)14(24)9-12)22(2)16-10-23(16,36(3,32)33)35-21(26)31-22/h1,5-6,8-9,11,16H,7,10H2,2-3H3,(H2,26,31)(H,27,29)/t16-,22-,23+/m0/s1.
What are the key properties of (1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 530.58 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-1-methylsulfonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).