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

C24H23F6N5O — CID 166594391

IUPAC6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one
SMILESO=C1CC(c2ccnc3[nH]c(-c4ccc(C(F)(F)F)nc4)cc23)CC(N2CCCCC2C(F)(F)F)N1
InChIInChI=1S/C24H23F6N5O/c25-23(26,27)18-5-4-13(12-32-18)17-11-16-15(6-7-31-22(16)33-17)14-9-20(34-21(36)10-14)35-8-2-1-3-19(35)24(28,29)30/h4-7,11-12,14,19-20H,1-3,8-10H2,(H,31,33)(H,34,36)
InChIKeyOZRXKFOQWFJPFF-UHFFFAOYSA-N
MW511.47 g/mol
LogP5.38
Rot. Bonds3

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

6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one (PubChem CID 166594391) has the molecular formula C24H23F6N5O and a molecular weight of 511.47 g/mol. Its IUPAC name is 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one
PubChem CID166594391
Molecular FormulaC24H23F6N5O
Molecular Weight511.47 g/mol
Exact Mass511.18
IUPAC Name6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one
SMILESO=C1CC(c2ccnc3[nH]c(-c4ccc(C(F)(F)F)nc4)cc23)CC(N2CCCCC2C(F)(F)F)N1
InChIInChI=1S/C24H23F6N5O/c25-23(26,27)18-5-4-13(12-32-18)17-11-16-15(6-7-31-22(16)33-17)14-9-20(34-21(36)10-14)35-8-2-1-3-19(35)24(28,29)30/h4-7,11-12,14,19-20H,1-3,8-10H2,(H,31,33)(H,34,36)
InChIKeyOZRXKFOQWFJPFF-UHFFFAOYSA-N
XLogP5.38
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one?
The IUPAC name of 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one (CID 166594391) is 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one?
The canonical SMILES for 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one is O=C1CC(c2ccnc3[nH]c(-c4ccc(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-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one?
The InChIKey is OZRXKFOQWFJPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O/c25-23(26,27)18-5-4-13(12-32-18)17-11-16-15(6-7-31-22(16)33-17)14-9-20(34-21(36)10-14)35-8-2-1-3-19(35)24(28,29)30/h4-7,11-12,14,19-20H,1-3,8-10H2,(H,31,33)(H,34,36).
What are the key properties of 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one?
6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one has a molecular weight of 511.47 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethyl)piperidin-1-yl]-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-2-one is sourced from PubChem (CID 166594391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).