ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C24H25F3N8O3 — CID 118323860

IUPACethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)c1
InChIInChI=1S/C24H25F3N8O3/c1-3-38-22(36)16-10-29-35(14-16)23-31-18-12-30-34(20(18)21(32-23)37-2)13-15-6-8-33(9-7-15)19-5-4-17(11-28-19)24(25,26)27/h4-5,10-12,14-15H,3,6-9,13H2,1-2H3
InChIKeyFNPUJVRNDXMRQI-UHFFFAOYSA-N
MW530.51 g/mol
LogP3.53
Rot. Bonds7

About ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323860) has the molecular formula C24H25F3N8O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323860
Molecular FormulaC24H25F3N8O3
Molecular Weight530.51 g/mol
Exact Mass530.20
IUPAC Nameethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)c1
InChIInChI=1S/C24H25F3N8O3/c1-3-38-22(36)16-10-29-35(14-16)23-31-18-12-30-34(20(18)21(32-23)37-2)13-15-6-8-33(9-7-15)19-5-4-17(11-28-19)24(25,26)27/h4-5,10-12,14-15H,3,6-9,13H2,1-2H3
InChIKeyFNPUJVRNDXMRQI-UHFFFAOYSA-N
XLogP3.53
TPSA113.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate with MolForge

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Related Compounds

7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyridin-3-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 18406917
{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yloxy]-pyrrolidin-1-yl}-(1-methyl-1H-pyrazol-4-yl)-methanone
CID 56654309
N-[1-(2-hydroxy-2-methylpropyl)-3-[5-methoxy-2-(trifluoromethyl)pyridin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66851039
2-amino-6-fluoro-N-[5-methoxy-4-(3-methylimidazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199030
4-[4-[5-(4-Fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032846
2-amino-6-fluoro-N-[5-methoxy-4-[3-(2-methoxyethyl)imidazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134335678
US11691963, Example I-132
CID 167271421
N-[(3S,4R)-3-fluorooxan-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641978
N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642533
N-[(4R)-3,3-difluoropiperidin-4-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642986
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-(pyrimidin-5-yl)pyrazolo[1,5-d][1,2,4]triazine
CID 44413434
Ethyl 2-[3-[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 90680991

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323860) is ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CC3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)c1.
What is the InChIKey of ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is FNPUJVRNDXMRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O3/c1-3-38-22(36)16-10-29-35(14-16)23-31-18-12-30-34(20(18)21(32-23)37-2)13-15-6-8-33(9-7-15)19-5-4-17(11-28-19)24(25,26)27/h4-5,10-12,14-15H,3,6-9,13H2,1-2H3.
What are the key properties of ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 530.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-methoxy-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).