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

C23H23ClF2N6O — CID 122580968

About N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine

N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine (PubChem CID 122580968) has the molecular formula C23H23ClF2N6O and a molecular weight of 472.93 g/mol. Its IUPAC name is N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

• Compound Name: N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine
• PubChem CID: 122580968
• Molecular Formula: C23H23ClF2N6O
• Molecular Weight: 472.93 g/mol
• Exact Mass: 472.16
• IUPAC Name: N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine
• SMILES: CC(C)Oc1cnc2c(Nc3cc(Cl)c(F)c([C@@]4(CF)N=C(N)C[C@@H]5C[C@@H]54)c3)nccc2n1
• InChI: InChI=1S/C23H23ClF2N6O/c1-11(2)33-19-9-29-21-17(31-19)3-4-28-22(21)30-13-7-15(20(26)16(24)8-13)23(10-25)14-5-12(14)6-18(27)32-23/h3-4,7-9,11-12,14H,5-6,10H2,1-2H3,(H2,27,32)(H,28,30)/t12-,14-,23-/m0/s1
• InChIKey: WIMFQEOXAVGNAB-YSALQEOHSA-N
• XLogP: 4.91
• TPSA: 98.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine?

The IUPAC name of N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine (CID 122580968) is N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine.

What is the SMILES notation for N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine?

The canonical SMILES for N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine is CC(C)Oc1cnc2c(Nc3cc(Cl)c(F)c([C@@]4(CF)N=C(N)C[C@@H]5C[C@@H]54)c3)nccc2n1.

What is the InChIKey of N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine?

The InChIKey is WIMFQEOXAVGNAB-YSALQEOHSA-N. The full InChI is InChI=1S/C23H23ClF2N6O/c1-11(2)33-19-9-29-21-17(31-19)3-4-28-22(21)30-13-7-15(20(26)16(24)8-13)23(10-25)14-5-12(14)6-18(27)32-23/h3-4,7-9,11-12,14H,5-6,10H2,1-2H3,(H2,27,32)(H,28,30)/t12-,14-,23-/m0/s1.

What are the key properties of N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine?

N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine has a molecular weight of 472.93 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,2S,6S)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-5-chloro-4-fluorophenyl]-2-propan-2-yloxypyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 122580968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).