(2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)

C30H28ClF7N6O5 — CID 175889570

About (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)

(2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175889570) has the molecular formula C30H28ClF7N6O5 and a molecular weight of 721.03 g/mol. Its IUPAC name is (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175889570
• Molecular Formula: C30H28ClF7N6O5
• Molecular Weight: 721.03 g/mol
• Exact Mass: 720.17
• IUPAC Name: (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@H](N)COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26ClFN6O.2C2HF3O2/c1-14(29)13-35-26-32-24-19(25(33-26)34-11-16-8-9-17(12-34)31-16)10-30-23(22(24)28)18-6-2-4-15-5-3-7-20(27)21(15)18;2*3-2(4,5)1(6)7/h2-7,10,14,16-17,31H,8-9,11-13,29H2,1H3;2*(H,6,7)/t14-,16-,17+;;/m0../s1
• InChIKey: ONYRCAQRKHPYCK-CHOKPEORSA-N
• XLogP: 5.57
• TPSA: 163.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.03
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 175889570) is (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid) is C[C@H](N)COc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ONYRCAQRKHPYCK-CHOKPEORSA-N. The full InChI is InChI=1S/C26H26ClFN6O.2C2HF3O2/c1-14(29)13-35-26-32-24-19(25(33-26)34-11-16-8-9-17(12-34)31-16)10-30-23(22(24)28)18-6-2-4-15-5-3-7-20(27)21(15)18;2*3-2(4,5)1(6)7/h2-7,10,14,16-17,31H,8-9,11-13,29H2,1H3;2*(H,6,7)/t14-,16-,17+;;/m0../s1.

What are the key properties of (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

(2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 721.03 g/mol, XLogP of 5.57, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175889570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).