[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C30H31F6N5O6 — CID 155853229

About [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853229) has the molecular formula C30H31F6N5O6 and a molecular weight of 671.60 g/mol. Its IUPAC name is [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155853229
• Molecular Formula: C30H31F6N5O6
• Molecular Weight: 671.60 g/mol
• Exact Mass: 671.22
• IUPAC Name: [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)c3ccncc3)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29N5O2.2C2HF3O2/c1-29-14-8-20(9-15-29)31-24-21-4-2-3-5-23(21)33-26(22(24)18-28-31)10-16-30(17-11-26)25(32)19-6-12-27-13-7-19;2*3-2(4,5)1(6)7/h2-7,12-13,18,20H,8-11,14-17H2,1H3;2*(H,6,7)
• InChIKey: OGEPTRIYCYMJOW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155853229) is [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)c3ccncc3)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OGEPTRIYCYMJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.2C2HF3O2/c1-29-14-8-20(9-15-29)31-24-21-4-2-3-5-23(21)33-26(22(24)18-28-31)10-16-30(17-11-26)25(32)19-6-12-27-13-7-19;2*3-2(4,5)1(6)7/h2-7,12-13,18,20H,8-11,14-17H2,1H3;2*(H,6,7).

What are the key properties of [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 671.60 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).