8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline

C23H22F3N5 — CID 95801734

IUPAC8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline
SMILESCc1cc2nc([C@@H]3CCCN(Cc4cccc5cccnc45)C3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C23H22F3N5/c1-15-11-21-28-19(12-20(23(24,25)26)31(21)29-15)17-8-4-10-30(13-17)14-18-6-2-5-16-7-3-9-27-22(16)18/h2-3,5-7,9,11-12,17H,4,8,10,13-14H2,1H3/t17-/m1/s1
InChIKeyAQYACIRDNWGLNP-QGZVFWFLSA-N
MW425.46 g/mol
LogP4.98
Rot. Bonds3

About 8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline

8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline (PubChem CID 95801734) has the molecular formula C23H22F3N5 and a molecular weight of 425.46 g/mol. Its IUPAC name is 8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline
PubChem CID95801734
Molecular FormulaC23H22F3N5
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline
SMILESCc1cc2nc([C@@H]3CCCN(Cc4cccc5cccnc45)C3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C23H22F3N5/c1-15-11-21-28-19(12-20(23(24,25)26)31(21)29-15)17-8-4-10-30(13-17)14-18-6-2-5-16-7-3-9-27-22(16)18/h2-3,5-7,9,11-12,17H,4,8,10,13-14H2,1H3/t17-/m1/s1
InChIKeyAQYACIRDNWGLNP-QGZVFWFLSA-N
XLogP4.98
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline?
The IUPAC name of 8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline (CID 95801734) is 8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline.
What is the SMILES notation for 8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline?
The canonical SMILES for 8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline is Cc1cc2nc([C@@H]3CCCN(Cc4cccc5cccnc45)C3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline?
The InChIKey is AQYACIRDNWGLNP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22F3N5/c1-15-11-21-28-19(12-20(23(24,25)26)31(21)29-15)17-8-4-10-30(13-17)14-18-6-2-5-16-7-3-9-27-22(16)18/h2-3,5-7,9,11-12,17H,4,8,10,13-14H2,1H3/t17-/m1/s1.
What are the key properties of 8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline?
8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline has a molecular weight of 425.46 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline is sourced from PubChem (CID 95801734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).