3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

C29H36F6N8O4 — CID 155853107

About 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853107) has the molecular formula C29H36F6N8O4 and a molecular weight of 674.65 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155853107
• Molecular Formula: C29H36F6N8O4
• Molecular Weight: 674.65 g/mol
• Exact Mass: 674.28
• IUPAC Name: 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1cc(CN2Cc3c(nc(C)n3CC3CC3)C3(CCN(c4ncccn4)CC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H34N8.2C2HF3O2/c1-3-32-15-21(13-28-32)14-30-17-22-23(29-19(2)33(22)16-20-5-6-20)25(18-30)7-11-31(12-8-25)24-26-9-4-10-27-24;2*3-2(4,5)1(6)7/h4,9-10,13,15,20H,3,5-8,11-12,14,16-18H2,1-2H3;2*(H,6,7)
• InChIKey: CLRBTAMOQKQNLI-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 142.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 155853107) is 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is CCn1cc(CN2Cc3c(nc(C)n3CC3CC3)C3(CCN(c4ncccn4)CC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CLRBTAMOQKQNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8.2C2HF3O2/c1-3-32-15-21(13-28-32)14-30-17-22-23(29-19(2)33(22)16-20-5-6-20)25(18-30)7-11-31(12-8-25)24-26-9-4-10-27-24;2*3-2(4,5)1(6)7/h4,9-10,13,15,20H,3,5-8,11-12,14,16-18H2,1-2H3;2*(H,6,7).

What are the key properties of 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?

3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 674.65 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).