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

C26H31F6N7O4S — CID 155836868

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

2-[(2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836868) has the molecular formula C26H31F6N7O4S and a molecular weight of 651.63 g/mol. Its IUPAC name is 2-[(2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155836868
• Molecular Formula: C26H31F6N7O4S
• Molecular Weight: 651.63 g/mol
• Exact Mass: 651.21
• IUPAC Name: 2-[(2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc2c(n1C(C)C)CN(Cc1nccs1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29N7S.2C2HF3O2/c1-16(2)29-17(3)26-20-18(29)13-27(14-19-23-9-12-30-19)15-22(20)5-10-28(11-6-22)21-24-7-4-8-25-21;2*3-2(4,5)1(6)7/h4,7-9,12,16H,5-6,10-11,13-15H2,1-3H3;2*(H,6,7)
• InChIKey: MMLSXQNYCAVUFB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 137.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155836868) is 2-[(2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[(2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc2c(n1C(C)C)CN(Cc1nccs1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is MMLSXQNYCAVUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7S.2C2HF3O2/c1-16(2)29-17(3)26-20-18(29)13-27(14-19-23-9-12-30-19)15-22(20)5-10-28(11-6-22)21-24-7-4-8-25-21;2*3-2(4,5)1(6)7/h4,7-9,12,16H,5-6,10-11,13-15H2,1-3H3;2*(H,6,7).

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

2-[(2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 651.63 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine]-5-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).