2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid

C27H31F3N6O3 — CID 155836460

IUPAC2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc2c(n1)C1(CCN(c3ncccn3)CC1)CN(C(=O)Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N6O.C2HF3O2/c1-19(2)31-17-21-16-30(22(32)15-20-7-4-3-5-8-20)18-25(23(21)28-31)9-13-29(14-10-25)24-26-11-6-12-27-24;3-2(4,5)1(6)7/h3-8,11-12,17,19H,9-10,13-16,18H2,1-2H3;(H,6,7)
InChIKeyCKNWPPXXHMZGJV-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.01
Rot. Bonds4

About 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid

2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155836460) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155836460
Molecular FormulaC27H31F3N6O3
Molecular Weight544.58 g/mol
Exact Mass544.24
IUPAC Name2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc2c(n1)C1(CCN(c3ncccn3)CC1)CN(C(=O)Cc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N6O.C2HF3O2/c1-19(2)31-17-21-16-30(22(32)15-20-7-4-3-5-8-20)18-25(23(21)28-31)9-13-29(14-10-25)24-26-11-6-12-27-24;3-2(4,5)1(6)7/h3-8,11-12,17,19H,9-10,13-16,18H2,1-2H3;(H,6,7)
InChIKeyCKNWPPXXHMZGJV-UHFFFAOYSA-N
XLogP4.01
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155851271
2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155865826
2,5-dimethyl-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 155839363
2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155864894
2-pyridin-3-yl-1-(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 98776766
1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693310
2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155865896
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
furan-2-yl-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155842296
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-phenylacetamide
CID 9243504
N-ethyl-N-methyl-2-oxo-1'-pyrimidin-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155831173
1-(3,3-difluoroazetidin-1-yl)-2-phenylethanone
CID 141369177

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155836460) is 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid is CC(C)n1cc2c(n1)C1(CCN(c3ncccn3)CC1)CN(C(=O)Cc1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CKNWPPXXHMZGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O.C2HF3O2/c1-19(2)31-17-21-16-30(22(32)15-20-7-4-3-5-8-20)18-25(23(21)28-31)9-13-29(14-10-25)24-26-11-6-12-27-24;3-2(4,5)1(6)7/h3-8,11-12,17,19H,9-10,13-16,18H2,1-2H3;(H,6,7).
What are the key properties of 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid?
2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 544.58 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).