2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C19H19F3N4O3 — CID 129277426

IUPAC2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(OC2CCN(c3nc4c(cc3C(F)(F)F)C(=O)NC4)CC2)cn1
InChIInChI=1S/C19H19F3N4O3/c1-28-16-3-2-12(9-23-16)29-11-4-6-26(7-5-11)17-14(19(20,21)22)8-13-15(25-17)10-24-18(13)27/h2-3,8-9,11H,4-7,10H2,1H3,(H,24,27)
InChIKeyVNXJTVCKNHZZJU-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.80
Rot. Bonds4

About 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277426) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID129277426
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(OC2CCN(c3nc4c(cc3C(F)(F)F)C(=O)NC4)CC2)cn1
InChIInChI=1S/C19H19F3N4O3/c1-28-16-3-2-12(9-23-16)29-11-4-6-26(7-5-11)17-14(19(20,21)22)8-13-15(25-17)10-24-18(13)27/h2-3,8-9,11H,4-7,10H2,1H3,(H,24,27)
InChIKeyVNXJTVCKNHZZJU-UHFFFAOYSA-N
XLogP2.80
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 129277426) is 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is COc1ccc(OC2CCN(c3nc4c(cc3C(F)(F)F)C(=O)NC4)CC2)cn1.
What is the InChIKey of 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is VNXJTVCKNHZZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-28-16-3-2-12(9-23-16)29-11-4-6-26(7-5-11)17-14(19(20,21)22)8-13-15(25-17)10-24-18(13)27/h2-3,8-9,11H,4-7,10H2,1H3,(H,24,27).
What are the key properties of 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 408.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).