(7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

C21H25FN4O4 — CID 129278406

IUPAC(7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(O[C@@H]2CCN(c3nc4c(cc3C)C(=O)N(C)[C@H]4CO)C[C@H]2F)cn1
InChIInChI=1S/C21H25FN4O4/c1-12-8-14-19(16(11-27)25(2)21(14)28)24-20(12)26-7-6-17(15(22)10-26)30-13-4-5-18(29-3)23-9-13/h4-5,8-9,15-17,27H,6-7,10-11H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyITNMSPAGWPFMDE-IXDOHACOSA-N
MW416.45 g/mol
LogP1.91
Rot. Bonds5

About (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

(7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129278406) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129278406
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name(7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(O[C@@H]2CCN(c3nc4c(cc3C)C(=O)N(C)[C@H]4CO)C[C@H]2F)cn1
InChIInChI=1S/C21H25FN4O4/c1-12-8-14-19(16(11-27)25(2)21(14)28)24-20(12)26-7-6-17(15(22)10-26)30-13-4-5-18(29-3)23-9-13/h4-5,8-9,15-17,27H,6-7,10-11H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyITNMSPAGWPFMDE-IXDOHACOSA-N
XLogP1.91
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

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CID 129277962
CID 90684003
CID 90684003
CID 91668769
CID 91668769
CID 118195141
CID 118195141
CID 118341384
CID 118341384
CID 121416834
CID 121416834
CID 121416836
CID 121416836
CID 121439335
CID 121439335
CID 121439813
CID 121439813
CID 121439838
CID 121439838

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129278406) is (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(O[C@@H]2CCN(c3nc4c(cc3C)C(=O)N(C)[C@H]4CO)C[C@H]2F)cn1.
What is the InChIKey of (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ITNMSPAGWPFMDE-IXDOHACOSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-12-8-14-19(16(11-27)25(2)21(14)28)24-20(12)26-7-6-17(15(22)10-26)30-13-4-5-18(29-3)23-9-13/h4-5,8-9,15-17,27H,6-7,10-11H2,1-3H3/t15-,16+,17-/m1/s1.
What are the key properties of (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 416.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129278406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).