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

C22H21ClF2N6O2 — CID 90413146

IUPAC(1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-propan-2-yloxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCC(C)Oc1cnc2c(Nc3cc(Cl)c(F)c([C@@]4(CF)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2n1
InChIInChI=1S/C22H21ClF2N6O2/c1-10(2)32-17-8-28-19-15(30-17)3-4-27-20(19)29-11-5-13(18(25)14(23)6-11)22(9-24)12-7-16(12)33-21(26)31-22/h3-6,8,10,12,16H,7,9H2,1-2H3,(H2,26,31)(H,27,29)/t12-,16+,22-/m0/s1
InChIKeyKUNYBHVUTOOITE-OLZZKDKNSA-N
MW474.90 g/mol
LogP4.25
Rot. Bonds6

About (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-propan-2-yloxypyrido[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-propan-2-yloxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90413146) has the molecular formula C22H21ClF2N6O2 and a molecular weight of 474.90 g/mol. Its IUPAC name is (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-propan-2-yloxypyrido[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-propan-2-yloxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90413146
Molecular FormulaC22H21ClF2N6O2
Molecular Weight474.90 g/mol
Exact Mass474.14
IUPAC Name(1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-propan-2-yloxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESCC(C)Oc1cnc2c(Nc3cc(Cl)c(F)c([C@@]4(CF)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2n1
InChIInChI=1S/C22H21ClF2N6O2/c1-10(2)32-17-8-28-19-15(30-17)3-4-27-20(19)29-11-5-13(18(25)14(23)6-11)22(9-24)12-7-16(12)33-21(26)31-22/h3-6,8,10,12,16H,7,9H2,1-2H3,(H2,26,31)(H,27,29)/t12-,16+,22-/m0/s1
InChIKeyKUNYBHVUTOOITE-OLZZKDKNSA-N
XLogP4.25
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-propan-2-yloxypyrido[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-propan-2-yloxypyrido[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-propan-2-yloxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90413146) is (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-propan-2-yloxypyrido[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-propan-2-yloxypyrido[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-propan-2-yloxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is CC(C)Oc1cnc2c(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-propan-2-yloxypyrido[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 KUNYBHVUTOOITE-OLZZKDKNSA-N. The full InChI is InChI=1S/C22H21ClF2N6O2/c1-10(2)32-17-8-28-19-15(30-17)3-4-27-20(19)29-11-5-13(18(25)14(23)6-11)22(9-24)12-7-16(12)33-21(26)31-22/h3-6,8,10,12,16H,7,9H2,1-2H3,(H2,26,31)(H,27,29)/t12-,16+,22-/m0/s1.
What are the key properties of (1R,5S,6R)-5-[3-chloro-2-fluoro-5-[(2-propan-2-yloxypyrido[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-propan-2-yloxypyrido[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 474.90 g/mol, XLogP of 4.25, 6 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-propan-2-yloxypyrido[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 90413146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).