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

C28H36F6N8O4 — CID 155830896

IUPAC5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(CN2Cc3c(nc(C)n3C(C)C)C3(CCN(c4ncccn4)CC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N8.2C2HF3O2/c1-5-31-15-20(13-27-31)14-29-16-21-22(28-19(4)32(21)18(2)3)24(17-29)7-11-30(12-8-24)23-25-9-6-10-26-23;2*3-2(4,5)1(6)7/h6,9-10,13,15,18H,5,7-8,11-12,14,16-17H2,1-4H3;2*(H,6,7)
InChIKeyOQLXCLWWRVYMPO-UHFFFAOYSA-N
MW662.64 g/mol
LogP4.60
Rot. Bonds5

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

5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830896) has the molecular formula C28H36F6N8O4 and a molecular weight of 662.64 g/mol. Its IUPAC name is 5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
PubChem CID155830896
Molecular FormulaC28H36F6N8O4
Molecular Weight662.64 g/mol
Exact Mass662.28
IUPAC Name5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(CN2Cc3c(nc(C)n3C(C)C)C3(CCN(c4ncccn4)CC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N8.2C2HF3O2/c1-5-31-15-20(13-27-31)14-29-16-21-22(28-19(4)32(21)18(2)3)24(17-29)7-11-30(12-8-24)23-25-9-6-10-26-23;2*3-2(4,5)1(6)7/h6,9-10,13,15,18H,5,7-8,11-12,14,16-17H2,1-4H3;2*(H,6,7)
InChIKeyOQLXCLWWRVYMPO-UHFFFAOYSA-N
XLogP4.60
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.64
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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 5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 155830896) is 5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-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 5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-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)n3C(C)C)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 5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OQLXCLWWRVYMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8.2C2HF3O2/c1-5-31-15-20(13-27-31)14-29-16-21-22(28-19(4)32(21)18(2)3)24(17-29)7-11-30(12-8-24)23-25-9-6-10-26-23;2*3-2(4,5)1(6)7/h6,9-10,13,15,18H,5,7-8,11-12,14,16-17H2,1-4H3;2*(H,6,7).
What are the key properties of 5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydroimidazo[4,5-c]pyridine-7,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-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 662.64 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-yl-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 155830896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).