(1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C20H17ClF2N6O2 — CID 90413619

IUPAC(1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOc1cnc2c(Nc3cc(Cl)c(F)c([C@@]4(CF)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2n1
InChIInChI=1S/C20H17ClF2N6O2/c1-30-15-7-26-17-13(28-15)2-3-25-18(17)27-9-4-11(16(23)12(21)5-9)20(8-22)10-6-14(10)31-19(24)29-20/h2-5,7,10,14H,6,8H2,1H3,(H2,24,29)(H,25,27)/t10-,14+,20-/m0/s1
InChIKeyAIRVVSQMKHTADB-NOPHNCEQSA-N
MW446.85 g/mol
LogP3.47
Rot. Bonds5

About (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90413619) has the molecular formula C20H17ClF2N6O2 and a molecular weight of 446.85 g/mol. Its IUPAC name is (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90413619
Molecular FormulaC20H17ClF2N6O2
Molecular Weight446.85 g/mol
Exact Mass446.11
IUPAC Name(1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCOc1cnc2c(Nc3cc(Cl)c(F)c([C@@]4(CF)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2n1
InChIInChI=1S/C20H17ClF2N6O2/c1-30-15-7-26-17-13(28-15)2-3-25-18(17)27-9-4-11(16(23)12(21)5-9)20(8-22)10-6-14(10)31-19(24)29-20/h2-5,7,10,14H,6,8H2,1H3,(H2,24,29)(H,25,27)/t10-,14+,20-/m0/s1
InChIKeyAIRVVSQMKHTADB-NOPHNCEQSA-N
XLogP3.47
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-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,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90413619) is (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is COc1cnc2c(Nc3cc(Cl)c(F)c([C@@]4(CF)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2n1.
What is the InChIKey of (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is AIRVVSQMKHTADB-NOPHNCEQSA-N. The full InChI is InChI=1S/C20H17ClF2N6O2/c1-30-15-7-26-17-13(28-15)2-3-25-18(17)27-9-4-11(16(23)12(21)5-9)20(8-22)10-6-14(10)31-19(24)29-20/h2-5,7,10,14H,6,8H2,1H3,(H2,24,29)(H,25,27)/t10-,14+,20-/m0/s1.
What are the key properties of (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 446.85 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90413619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).