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

C20H17F3N6O2 — CID 90441954

IUPAC(1S,5R,6S)-5-[2,6-difluoro-3-[(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(Nc3ccc(F)c([C@]4(CF)N=C(N)O[C@H]5C[C@H]54)c3F)nccc2n1
InChIInChI=1S/C20H17F3N6O2/c1-30-14-7-26-17-12(27-14)4-5-25-18(17)28-11-3-2-10(22)15(16(11)23)20(8-21)9-6-13(9)31-19(24)29-20/h2-5,7,9,13H,6,8H2,1H3,(H2,24,29)(H,25,28)/t9-,13+,20-/m1/s1
InChIKeyBXSMSABDFNJYGN-OUWCAGMASA-N
MW430.39 g/mol
LogP2.95
Rot. Bonds5

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

(1S,5R,6S)-5-[2,6-difluoro-3-[(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 90441954) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is (1S,5R,6S)-5-[2,6-difluoro-3-[(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(1S,5R,6S)-5-[2,6-difluoro-3-[(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 CID90441954
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name(1S,5R,6S)-5-[2,6-difluoro-3-[(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(Nc3ccc(F)c([C@]4(CF)N=C(N)O[C@H]5C[C@H]54)c3F)nccc2n1
InChIInChI=1S/C20H17F3N6O2/c1-30-14-7-26-17-12(27-14)4-5-25-18(17)28-11-3-2-10(22)15(16(11)23)20(8-21)9-6-13(9)31-19(24)29-20/h2-5,7,9,13H,6,8H2,1H3,(H2,24,29)(H,25,28)/t9-,13+,20-/m1/s1
InChIKeyBXSMSABDFNJYGN-OUWCAGMASA-N
XLogP2.95
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,5R,6S)-5-[2,6-difluoro-3-[(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 (1S,5R,6S)-5-[2,6-difluoro-3-[(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 (1S,5R,6S)-5-[2,6-difluoro-3-[(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 90441954) is (1S,5R,6S)-5-[2,6-difluoro-3-[(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 (1S,5R,6S)-5-[2,6-difluoro-3-[(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 (1S,5R,6S)-5-[2,6-difluoro-3-[(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(Nc3ccc(F)c([C@]4(CF)N=C(N)O[C@H]5C[C@H]54)c3F)nccc2n1.
What is the InChIKey of (1S,5R,6S)-5-[2,6-difluoro-3-[(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 BXSMSABDFNJYGN-OUWCAGMASA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-30-14-7-26-17-12(27-14)4-5-25-18(17)28-11-3-2-10(22)15(16(11)23)20(8-21)9-6-13(9)31-19(24)29-20/h2-5,7,9,13H,6,8H2,1H3,(H2,24,29)(H,25,28)/t9-,13+,20-/m1/s1.
What are the key properties of (1S,5R,6S)-5-[2,6-difluoro-3-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5R,6S)-5-[2,6-difluoro-3-[(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 430.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-[2,6-difluoro-3-[(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 90441954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).