N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C23H29F6N5O5 — CID 171693487

About N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171693487) has the molecular formula C23H29F6N5O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171693487
• Molecular Formula: C23H29F6N5O5
• Molecular Weight: 569.50 g/mol
• Exact Mass: 569.21
• IUPAC Name: N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1cc(CN2CC3(C2)OCCC3CCNc2ccccn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N5O.2C2HF3O2/c1-2-24-13-16(11-22-24)12-23-14-19(15-23)17(7-10-25-19)6-9-21-18-5-3-4-8-20-18;2*3-2(4,5)1(6)7/h3-5,8,11,13,17H,2,6-7,9-10,12,14-15H2,1H3,(H,20,21);2*(H,6,7)
• InChIKey: GWDYURXJAZDPHY-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 171693487) is N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is CCn1cc(CN2CC3(C2)OCCC3CCNc2ccccn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GWDYURXJAZDPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.2C2HF3O2/c1-2-24-13-16(11-22-24)12-23-14-19(15-23)17(7-10-25-19)6-9-21-18-5-3-4-8-20-18;2*3-2(4,5)1(6)7/h3-5,8,11,13,17H,2,6-7,9-10,12,14-15H2,1H3,(H,20,21);2*(H,6,7).

What are the key properties of N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171693487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).