ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C24H25F3N8O3 — CID 118323920

IUPACethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3nn(CC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3n2)c1
InChIInChI=1S/C24H25F3N8O3/c1-3-38-22(36)16-10-29-35(13-16)23-30-18-14-34(32-20(18)21(31-23)37-2)12-15-6-8-33(9-7-15)19-5-4-17(11-28-19)24(25,26)27/h4-5,10-11,13-15H,3,6-9,12H2,1-2H3
InChIKeyLVSAWZOWEOTMQK-UHFFFAOYSA-N
MW530.51 g/mol
LogP3.53
Rot. Bonds7

About ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323920) has the molecular formula C24H25F3N8O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323920
Molecular FormulaC24H25F3N8O3
Molecular Weight530.51 g/mol
Exact Mass530.20
IUPAC Nameethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3nn(CC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3n2)c1
InChIInChI=1S/C24H25F3N8O3/c1-3-38-22(36)16-10-29-35(13-16)23-30-18-14-34(32-20(18)21(31-23)37-2)12-15-6-8-33(9-7-15)19-5-4-17(11-28-19)24(25,26)27/h4-5,10-11,13-15H,3,6-9,12H2,1-2H3
InChIKeyLVSAWZOWEOTMQK-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323920) is ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3nn(CC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3n2)c1.
What is the InChIKey of ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is LVSAWZOWEOTMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O3/c1-3-38-22(36)16-10-29-35(13-16)23-30-18-14-34(32-20(18)21(31-23)37-2)12-15-6-8-33(9-7-15)19-5-4-17(11-28-19)24(25,26)27/h4-5,10-11,13-15H,3,6-9,12H2,1-2H3.
What are the key properties of ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[7-methoxy-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-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-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).