[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C27H29F3N4O4S — CID 155848154

IUPAC[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)c3cccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O2S.C2HF3O2/c1-27-12-8-18(9-13-27)29-23-19-5-2-3-6-21(19)31-25(20(23)17-26-29)10-14-28(15-11-25)24(30)22-7-4-16-32-22;3-2(4,5)1(6)7/h2-7,16-18H,8-15H2,1H3;(H,6,7)
InChIKeyAMWCNDSZUSOCGT-UHFFFAOYSA-N
MW562.61 g/mol
LogP5.04
Rot. Bonds2

About [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155848154) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155848154
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC Name[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)c3cccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O2S.C2HF3O2/c1-27-12-8-18(9-13-27)29-23-19-5-2-3-6-21(19)31-25(20(23)17-26-29)10-14-28(15-11-25)24(30)22-7-4-16-32-22;3-2(4,5)1(6)7/h2-7,16-18H,8-15H2,1H3;(H,6,7)
InChIKeyAMWCNDSZUSOCGT-UHFFFAOYSA-N
XLogP5.04
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-(7-Methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 127034073
[4-[2-(7-Methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 127034072
(7-Fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 58551414
[4-(Difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551461
(4-Tert-butylsulfonylphenyl)-[2-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone
CID 58551548
(1-Methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 58551678
(4-Tert-butylsulfonylphenyl)-[2-(1,1-difluoroethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone
CID 117777275
tert-butyl (7R)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169134009
tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169135436
tert-butyl (6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169135946
(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 169759223
(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 169759571

Frequently Asked Questions

What is the IUPAC name of [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155848154) is [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is CN1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)c3cccs3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AMWCNDSZUSOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S.C2HF3O2/c1-27-12-8-18(9-13-27)29-23-19-5-2-3-6-21(19)31-25(20(23)17-26-29)10-14-28(15-11-25)24(30)22-7-4-16-32-22;3-2(4,5)1(6)7/h2-7,16-18H,8-15H2,1H3;(H,6,7).
What are the key properties of [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 562.61 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).