1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid

C26H29F3N4O4 — CID 171693675

IUPAC1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCOc1ncccc1CN1CCC2(CC1)Oc1ccccc1-c1c2cnn1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O2.C2HF3O2/c1-17(2)28-22-19-8-4-5-9-21(19)30-24(20(22)15-26-28)10-13-27(14-11-24)16-18-7-6-12-25-23(18)29-3;3-2(4,5)1(6)7/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3;(H,6,7)
InChIKeyUHQFFEXKWSLKML-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.05
Rot. Bonds4

About 1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid

1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 171693675) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is 1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID171693675
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCOc1ncccc1CN1CCC2(CC1)Oc1ccccc1-c1c2cnn1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O2.C2HF3O2/c1-17(2)28-22-19-8-4-5-9-21(19)30-24(20(22)15-26-28)10-13-27(14-11-24)16-18-7-6-12-25-23(18)29-3;3-2(4,5)1(6)7/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3;(H,6,7)
InChIKeyUHQFFEXKWSLKML-UHFFFAOYSA-N
XLogP5.05
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(methoxymethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696000
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
9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155830849
2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171695201
9-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747101
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155840733
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
4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155844429
1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155847994
(3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 127023936
3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155850931
(5R,9S)-2-[(2-methoxy-3-pyridinyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695653

Frequently Asked Questions

What is the IUPAC name of 1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid is COc1ncccc1CN1CCC2(CC1)Oc1ccccc1-c1c2cnn1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is UHQFFEXKWSLKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C2HF3O2/c1-17(2)28-22-19-8-4-5-9-21(19)30-24(20(22)15-26-28)10-13-27(14-11-24)16-18-7-6-12-25-23(18)29-3;3-2(4,5)1(6)7/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3;(H,6,7).
What are the key properties of 1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 518.54 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).