3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol

C28H26F3N3O3 — CID 90420671

IUPAC3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CC=C(c2cc3c(-c4cc(OCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C28H26F3N3O3/c29-19-9-17(10-20(30)11-19)16-37-22-1-2-26(31)24(12-22)23-3-6-32-28-25(23)13-27(33-28)18-4-7-34(8-5-18)14-21(36)15-35/h1-4,6,9-13,21,35-36H,5,7-8,14-16H2,(H,32,33)
InChIKeyMWOGAKUWNVPUKU-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.67
Rot. Bonds8

About 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol

3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol (PubChem CID 90420671) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol
PubChem CID90420671
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CC=C(c2cc3c(-c4cc(OCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C28H26F3N3O3/c29-19-9-17(10-20(30)11-19)16-37-22-1-2-26(31)24(12-22)23-3-6-32-28-25(23)13-27(33-28)18-4-7-34(8-5-18)14-21(36)15-35/h1-4,6,9-13,21,35-36H,5,7-8,14-16H2,(H,32,33)
InChIKeyMWOGAKUWNVPUKU-UHFFFAOYSA-N
XLogP4.67
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol (CID 90420671) is 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol is OCC(O)CN1CC=C(c2cc3c(-c4cc(OCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol?
The InChIKey is MWOGAKUWNVPUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c29-19-9-17(10-20(30)11-19)16-37-22-1-2-26(31)24(12-22)23-3-6-32-28-25(23)13-27(33-28)18-4-7-34(8-5-18)14-21(36)15-35/h1-4,6,9-13,21,35-36H,5,7-8,14-16H2,(H,32,33).
What are the key properties of 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol?
3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol has a molecular weight of 509.53 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-[(3,5-difluorophenyl)methoxy]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol is sourced from PubChem (CID 90420671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).