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

C21H19F3N4O2 — CID 58216965

IUPAC1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1Cc2ncc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2N1CC1CCOCC1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)16-10-27-20-15(16)5-13(9-26-20)14-6-18-17(25-8-14)7-19(29)28(18)11-12-1-3-30-4-2-12/h5-6,8-10,12H,1-4,7,11H2,(H,26,27)
InChIKeyVVXCKSBHVXOLMH-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.96
Rot. Bonds3

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

1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 58216965) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID58216965
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1Cc2ncc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2N1CC1CCOCC1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)16-10-27-20-15(16)5-13(9-26-20)14-6-18-17(25-8-14)7-19(29)28(18)11-12-1-3-30-4-2-12/h5-6,8-10,12H,1-4,7,11H2,(H,26,27)
InChIKeyVVXCKSBHVXOLMH-UHFFFAOYSA-N
XLogP3.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one (CID 58216965) is 1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one is O=C1Cc2ncc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2N1CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is VVXCKSBHVXOLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)16-10-27-20-15(16)5-13(9-26-20)14-6-18-17(25-8-14)7-19(29)28(18)11-12-1-3-30-4-2-12/h5-6,8-10,12H,1-4,7,11H2,(H,26,27).
What are the key properties of 1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one?
1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 416.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 58216965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).