6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one

C23H22F6N6O — CID 166594389

IUPAC6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one
SMILESO=C1CC(c2ccnc3[nH]c(-c4cnc(C(F)(F)F)nc4)cc23)CC(N2CCCCC2C(F)(F)F)N1
InChIInChI=1S/C23H22F6N6O/c24-22(25,26)17-3-1-2-6-35(17)18-7-12(8-19(36)34-18)14-4-5-30-20-15(14)9-16(33-20)13-10-31-21(32-11-13)23(27,28)29/h4-5,9-12,17-18H,1-3,6-8H2,(H,30,33)(H,34,36)
InChIKeyWVRFIOJSNQWQSE-UHFFFAOYSA-N
MW512.46 g/mol
LogP4.78
Rot. Bonds3

About 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one

6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one (PubChem CID 166594389) has the molecular formula C23H22F6N6O and a molecular weight of 512.46 g/mol. Its IUPAC name is 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one
PubChem CID166594389
Molecular FormulaC23H22F6N6O
Molecular Weight512.46 g/mol
Exact Mass512.18
IUPAC Name6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one
SMILESO=C1CC(c2ccnc3[nH]c(-c4cnc(C(F)(F)F)nc4)cc23)CC(N2CCCCC2C(F)(F)F)N1
InChIInChI=1S/C23H22F6N6O/c24-22(25,26)17-3-1-2-6-35(17)18-7-12(8-19(36)34-18)14-4-5-30-20-15(14)9-16(33-20)13-10-31-21(32-11-13)23(27,28)29/h4-5,9-12,17-18H,1-3,6-8H2,(H,30,33)(H,34,36)
InChIKeyWVRFIOJSNQWQSE-UHFFFAOYSA-N
XLogP4.78
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one?
The IUPAC name of 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one (CID 166594389) is 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one.
What is the SMILES notation for 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one?
The canonical SMILES for 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one is O=C1CC(c2ccnc3[nH]c(-c4cnc(C(F)(F)F)nc4)cc23)CC(N2CCCCC2C(F)(F)F)N1.
What is the InChIKey of 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one?
The InChIKey is WVRFIOJSNQWQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N6O/c24-22(25,26)17-3-1-2-6-35(17)18-7-12(8-19(36)34-18)14-4-5-30-20-15(14)9-16(33-20)13-10-31-21(32-11-13)23(27,28)29/h4-5,9-12,17-18H,1-3,6-8H2,(H,30,33)(H,34,36).
What are the key properties of 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one?
6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one has a molecular weight of 512.46 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one is sourced from PubChem (CID 166594389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).