6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline

C24H23F3N6 — CID 58486587

IUPAC6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc3cnccc3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H23F3N6/c1-16-14-32(8-9-33(16)22-5-4-21(13-29-22)24(25,26)27)15-20-12-30-31-23(20)18-2-3-19-11-28-7-6-17(19)10-18/h2-7,10-13,16H,8-9,14-15H2,1H3,(H,30,31)/t16-/m1/s1
InChIKeyZUZSWMOMOIYTHI-MRXNPFEDSA-N
MW452.48 g/mol
LogP4.75
Rot. Bonds4

About 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline

6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline (PubChem CID 58486587) has the molecular formula C24H23F3N6 and a molecular weight of 452.48 g/mol. Its IUPAC name is 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline.

Molecular Properties

Compound Name6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline
PubChem CID58486587
Molecular FormulaC24H23F3N6
Molecular Weight452.48 g/mol
Exact Mass452.19
IUPAC Name6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc3cnccc3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H23F3N6/c1-16-14-32(8-9-33(16)22-5-4-21(13-29-22)24(25,26)27)15-20-12-30-31-23(20)18-2-3-19-11-28-7-6-17(19)10-18/h2-7,10-13,16H,8-9,14-15H2,1H3,(H,30,31)/t16-/m1/s1
InChIKeyZUZSWMOMOIYTHI-MRXNPFEDSA-N
XLogP4.75
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline?
The IUPAC name of 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline (CID 58486587) is 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline.
What is the SMILES notation for 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline?
The canonical SMILES for 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline is C[C@@H]1CN(Cc2cn[nH]c2-c2ccc3cnccc3c2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline?
The InChIKey is ZUZSWMOMOIYTHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23F3N6/c1-16-14-32(8-9-33(16)22-5-4-21(13-29-22)24(25,26)27)15-20-12-30-31-23(20)18-2-3-19-11-28-7-6-17(19)10-18/h2-7,10-13,16H,8-9,14-15H2,1H3,(H,30,31)/t16-/m1/s1.
What are the key properties of 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline?
6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline has a molecular weight of 452.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]isoquinoline is sourced from PubChem (CID 58486587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).