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

C28H27F2N3O3 — CID 90419537

IUPAC3-[4-[4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-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(OCc5cccc(F)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C28H27F2N3O3/c29-20-3-1-2-18(12-20)17-36-22-4-5-26(30)24(13-22)23-6-9-31-28-25(23)14-27(32-28)19-7-10-33(11-8-19)15-21(35)16-34/h1-7,9,12-14,21,34-35H,8,10-11,15-17H2,(H,31,32)
InChIKeyTYDRYULDRLDQPR-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.53
Rot. Bonds8

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

3-[4-[4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol (PubChem CID 90419537) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-[4-[4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-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-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol
PubChem CID90419537
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name3-[4-[4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-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(OCc5cccc(F)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C28H27F2N3O3/c29-20-3-1-2-18(12-20)17-36-22-4-5-26(30)24(13-22)23-6-9-31-28-25(23)14-27(32-28)19-7-10-33(11-8-19)15-21(35)16-34/h1-7,9,12-14,21,34-35H,8,10-11,15-17H2,(H,31,32)
InChIKeyTYDRYULDRLDQPR-UHFFFAOYSA-N
XLogP4.53
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-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-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-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-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol (CID 90419537) is 3-[4-[4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-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-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-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-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-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(OCc5cccc(F)c5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 3-[4-[4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol?
The InChIKey is TYDRYULDRLDQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c29-20-3-1-2-18(12-20)17-36-22-4-5-26(30)24(13-22)23-6-9-31-28-25(23)14-27(32-28)19-7-10-33(11-8-19)15-21(35)16-34/h1-7,9,12-14,21,34-35H,8,10-11,15-17H2,(H,31,32).
What are the key properties of 3-[4-[4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol?
3-[4-[4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol has a molecular weight of 491.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-fluoro-5-[(3-fluorophenyl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propane-1,2-diol is sourced from PubChem (CID 90419537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).