[3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate

C25H24F3N5O4 — CID 136970151

IUPAC[3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC21CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C25H24F3N5O4/c26-25(27,28)23(35)37-32-14-11-24(12-15-32)10-13-30-22-19(21(29)34)20(31-33(22)24)16-6-8-18(9-7-16)36-17-4-2-1-3-5-17/h1-9,30H,10-15H2,(H2,29,34)
InChIKeyBXNPHMKVEIKUTN-UHFFFAOYSA-N
MW515.49 g/mol
LogP4.07
Rot. Bonds5

About [3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate

[3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate (PubChem CID 136970151) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is [3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate
PubChem CID136970151
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Name[3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC21CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C25H24F3N5O4/c26-25(27,28)23(35)37-32-14-11-24(12-15-32)10-13-30-22-19(21(29)34)20(31-33(22)24)16-6-8-18(9-7-16)36-17-4-2-1-3-5-17/h1-9,30H,10-15H2,(H2,29,34)
InChIKeyBXNPHMKVEIKUTN-UHFFFAOYSA-N
XLogP4.07
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-methyl-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983797
[3-amino-4-carbamoyl-5-(4-phenoxyphenyl)pyrazol-1-yl] 2,2,2-trifluoroacetate
CID 174929738
(7R)-7-(3-aminophenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228120
2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide
CID 175750463
(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
CID 136970117
8-methoxy-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971390
3-chloro-1-piperidin-1-ylpropan-1-one;2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170576170
2-(4-phenoxyphenyl)-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151468
8-formyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151491
tert-butyl 4-[2-[1-carbamoyl-2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]ethyl]piperidine-1-carboxylate
CID 167151673
7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983705
2-(4-phenoxyphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151825

Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate (CID 136970151) is [3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC21CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate?
The InChIKey is BXNPHMKVEIKUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c26-25(27,28)23(35)37-32-14-11-24(12-15-32)10-13-30-22-19(21(29)34)20(31-33(22)24)16-6-8-18(9-7-16)36-17-4-2-1-3-5-17/h1-9,30H,10-15H2,(H2,29,34).
What are the key properties of [3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate?
[3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate has a molecular weight of 515.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-2-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-1'-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 136970151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).