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

C29H38F6N8O4 — CID 155836491

IUPAC2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2c(n1C(C)C)CN(Cc1cnn(C(C)C)c1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N8.2C2HF3O2/c1-18(2)32-15-21(13-28-32)14-30-16-22-23(29-20(5)33(22)19(3)4)25(17-30)7-11-31(12-8-25)24-26-9-6-10-27-24;2*3-2(4,5)1(6)7/h6,9-10,13,15,18-19H,7-8,11-12,14,16-17H2,1-5H3;2*(H,6,7)
InChIKeyXLXLCWQCWOIXDW-UHFFFAOYSA-N
MW676.66 g/mol
LogP5.16
Rot. Bonds5

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

2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836491) has the molecular formula C29H38F6N8O4 and a molecular weight of 676.66 g/mol. Its IUPAC name is 2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
PubChem CID155836491
Molecular FormulaC29H38F6N8O4
Molecular Weight676.66 g/mol
Exact Mass676.29
IUPAC Name2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2c(n1C(C)C)CN(Cc1cnn(C(C)C)c1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N8.2C2HF3O2/c1-18(2)32-15-21(13-28-32)14-30-16-22-23(29-20(5)33(22)19(3)4)25(17-30)7-11-31(12-8-25)24-26-9-6-10-27-24;2*3-2(4,5)1(6)7/h6,9-10,13,15,18-19H,7-8,11-12,14,16-17H2,1-5H3;2*(H,6,7)
InChIKeyXLXLCWQCWOIXDW-UHFFFAOYSA-N
XLogP5.16
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.66
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

7-[(4-fluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743883
7-[(4-fluorophenyl)methyl]-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118744625
8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746031
7-(2-phenylethyl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746249
8-methyl-3-(pyrazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746561
7-[(6-methyl-2-pyridinyl)methyl]-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 118747128
4-[4-[[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154892906
3-[[4-(4-Phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
CID 154925126
7-Methyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155825663
3-(Cyclopropylmethyl)-2-methyl-5-[(1-methylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155826210
3-(3-Fluorophenyl)-8-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155826224
3-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155826275

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)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 2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 155836491) is 2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)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 2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)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 2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is Cc1nc2c(n1C(C)C)CN(Cc1cnn(C(C)C)c1)CC21CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XLXLCWQCWOIXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8.2C2HF3O2/c1-18(2)32-15-21(13-28-32)14-30-16-22-23(29-20(5)33(22)19(3)4)25(17-30)7-11-31(12-8-25)24-26-9-6-10-27-24;2*3-2(4,5)1(6)7/h6,9-10,13,15,18-19H,7-8,11-12,14,16-17H2,1-5H3;2*(H,6,7).
What are the key properties of 2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)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 676.66 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propan-2-yl-5-[(1-propan-2-ylpyrazol-4-yl)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 155836491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).