2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol

C23H22FN5O3 — CID 137101413

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4ccc(N5CC[C@@H](F)C5)nc4)cc3n2)cnc1OC
InChIInChI=1S/C23H22FN5O3/c1-31-20-9-14(10-26-22(20)32-2)18-5-4-17-19(27-18)13-29(23(17)30)16-3-6-21(25-11-16)28-8-7-15(24)12-28/h3-6,9-11,13,15,30H,7-8,12H2,1-2H3/t15-/m1/s1
InChIKeyVLNQKHKXNRJCFI-OAHLLOKOSA-N
MW435.46 g/mol
LogP3.75
Rot. Bonds5

About 2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol

2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137101413) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137101413
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1cc(-c2ccc3c(O)n(-c4ccc(N5CC[C@@H](F)C5)nc4)cc3n2)cnc1OC
InChIInChI=1S/C23H22FN5O3/c1-31-20-9-14(10-26-22(20)32-2)18-5-4-17-19(27-18)13-29(23(17)30)16-3-6-21(25-11-16)28-8-7-15(24)12-28/h3-6,9-11,13,15,30H,7-8,12H2,1-2H3/t15-/m1/s1
InChIKeyVLNQKHKXNRJCFI-OAHLLOKOSA-N
XLogP3.75
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137101413) is 2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol is COc1cc(-c2ccc3c(O)n(-c4ccc(N5CC[C@@H](F)C5)nc4)cc3n2)cnc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is VLNQKHKXNRJCFI-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-31-20-9-14(10-26-22(20)32-2)18-5-4-17-19(27-18)13-29(23(17)30)16-3-6-21(25-11-16)28-8-7-15(24)12-28/h3-6,9-11,13,15,30H,7-8,12H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol?
2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 435.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-3-pyridinyl)-6-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137101413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).