2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid

C29H37F3N4O4 — CID 155834593

IUPAC2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36N4O2.C2HF3O2/c32-25(19-21-7-1-2-8-21)30-15-11-27(12-16-30)23-20-28-31(18-17-29-13-5-6-14-29)26(23)22-9-3-4-10-24(22)33-27;3-2(4,5)1(6)7/h3-4,9-10,20-21H,1-2,5-8,11-19H2;(H,6,7)
InChIKeyGBFJDTNFIIITQX-UHFFFAOYSA-N
MW562.63 g/mol
LogP5.07
Rot. Bonds5

About 2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid

2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155834593) has the molecular formula C29H37F3N4O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155834593
Molecular FormulaC29H37F3N4O4
Molecular Weight562.63 g/mol
Exact Mass562.28
IUPAC Name2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36N4O2.C2HF3O2/c32-25(19-21-7-1-2-8-21)30-15-11-27(12-16-30)23-20-28-31(18-17-29-13-5-6-14-29)26(23)22-9-3-4-10-24(22)33-27;3-2(4,5)1(6)7/h3-4,9-10,20-21H,1-2,5-8,11-19H2;(H,6,7)
InChIKeyGBFJDTNFIIITQX-UHFFFAOYSA-N
XLogP5.07
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155849415
1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155843690
[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155853229
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 58551678
1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 171693675
1'-(2-cyclopentylacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585833
(3-fluoro-2-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551510
(2-ethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551700
(3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550848
(5-fluoro-1-benzofuran-2-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551738
(3,4-diethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551279
(2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551437

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155834593) is 2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1CCCC1)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CCN1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GBFJDTNFIIITQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2.C2HF3O2/c32-25(19-21-7-1-2-8-21)30-15-11-27(12-16-30)23-20-28-31(18-17-29-13-5-6-14-29)26(23)22-9-3-4-10-24(22)33-27;3-2(4,5)1(6)7/h3-4,9-10,20-21H,1-2,5-8,11-19H2;(H,6,7).
What are the key properties of 2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 562.63 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).