(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one

C22H27F3N4O2 — CID 95801719

IUPAC(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
SMILESCc1cc2nc(C3CCN(C(=O)CC[C@H]4CCCCC4=O)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H27F3N4O2/c1-14-12-20-26-17(13-19(22(23,24)25)29(20)27-14)15-8-10-28(11-9-15)21(31)7-6-16-4-2-3-5-18(16)30/h12-13,15-16H,2-11H2,1H3/t16-/m1/s1
InChIKeyFATRNQGXLVRPDY-MRXNPFEDSA-N
MW436.48 g/mol
LogP4.30
Rot. Bonds4

About (2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one

(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one (PubChem CID 95801719) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is (2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
PubChem CID95801719
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
SMILESCc1cc2nc(C3CCN(C(=O)CC[C@H]4CCCCC4=O)CC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H27F3N4O2/c1-14-12-20-26-17(13-19(22(23,24)25)29(20)27-14)15-8-10-28(11-9-15)21(31)7-6-16-4-2-3-5-18(16)30/h12-13,15-16H,2-11H2,1H3/t16-/m1/s1
InChIKeyFATRNQGXLVRPDY-MRXNPFEDSA-N
XLogP4.30
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one (CID 95801719) is (2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one is Cc1cc2nc(C3CCN(C(=O)CC[C@H]4CCCCC4=O)CC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of (2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
The InChIKey is FATRNQGXLVRPDY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-14-12-20-26-17(13-19(22(23,24)25)29(20)27-14)15-8-10-28(11-9-15)21(31)7-6-16-4-2-3-5-18(16)30/h12-13,15-16H,2-11H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one?
(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one has a molecular weight of 436.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one is sourced from PubChem (CID 95801719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).