4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile

C27H27F3N6O2 — CID 161119458

IUPAC4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile
SMILESCc1c(C(=O)Cc2ccc(C3(C#N)CCN(C4CCOC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H27F3N6O2/c1-18-22(15-34-36(18)25-5-3-20(14-33-25)27(28,29)30)23(37)12-19-2-4-24(32-13-19)26(17-31)7-9-35(10-8-26)21-6-11-38-16-21/h2-5,13-15,21H,6-12,16H2,1H3
InChIKeyUKTJTYLVCIVIOJ-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.06
Rot. Bonds6

About 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile

4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile (PubChem CID 161119458) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile
PubChem CID161119458
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile
SMILESCc1c(C(=O)Cc2ccc(C3(C#N)CCN(C4CCOC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H27F3N6O2/c1-18-22(15-34-36(18)25-5-3-20(14-33-25)27(28,29)30)23(37)12-19-2-4-24(32-13-19)26(17-31)7-9-35(10-8-26)21-6-11-38-16-21/h2-5,13-15,21H,6-12,16H2,1H3
InChIKeyUKTJTYLVCIVIOJ-UHFFFAOYSA-N
XLogP4.06
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile?
The IUPAC name of 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile (CID 161119458) is 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile is Cc1c(C(=O)Cc2ccc(C3(C#N)CCN(C4CCOC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile?
The InChIKey is UKTJTYLVCIVIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-18-22(15-34-36(18)25-5-3-20(14-33-25)27(28,29)30)23(37)12-19-2-4-24(32-13-19)26(17-31)7-9-35(10-8-26)21-6-11-38-16-21/h2-5,13-15,21H,6-12,16H2,1H3.
What are the key properties of 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile?
4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile has a molecular weight of 524.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 161119458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).