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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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