3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol

C23H21F2N3O3 — CID 75203072

IUPAC3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol
SMILESCOc1cc(C)c(-c2cnc3[nH]c(-c4c(F)cc(OCCCO)cc4F)cc3c2)cn1
InChIInChI=1S/C23H21F2N3O3/c1-13-6-21(30-2)26-12-17(13)15-7-14-8-20(28-23(14)27-11-15)22-18(24)9-16(10-19(22)25)31-5-3-4-29/h6-12,29H,3-5H2,1-2H3,(H,27,28)
InChIKeyRGEXIPKRMURWHX-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.65
Rot. Bonds7

About 3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol

3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol (PubChem CID 75203072) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol
PubChem CID75203072
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol
SMILESCOc1cc(C)c(-c2cnc3[nH]c(-c4c(F)cc(OCCCO)cc4F)cc3c2)cn1
InChIInChI=1S/C23H21F2N3O3/c1-13-6-21(30-2)26-12-17(13)15-7-14-8-20(28-23(14)27-11-15)22-18(24)9-16(10-19(22)25)31-5-3-4-29/h6-12,29H,3-5H2,1-2H3,(H,27,28)
InChIKeyRGEXIPKRMURWHX-UHFFFAOYSA-N
XLogP4.65
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol?
The IUPAC name of 3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol (CID 75203072) is 3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol is COc1cc(C)c(-c2cnc3[nH]c(-c4c(F)cc(OCCCO)cc4F)cc3c2)cn1.
What is the InChIKey of 3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol?
The InChIKey is RGEXIPKRMURWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-13-6-21(30-2)26-12-17(13)15-7-14-8-20(28-23(14)27-11-15)22-18(24)9-16(10-19(22)25)31-5-3-4-29/h6-12,29H,3-5H2,1-2H3,(H,27,28).
What are the key properties of 3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol?
3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol has a molecular weight of 425.44 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[5-(6-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 75203072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).