3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol

C23H28FN3O3 — CID 90412932

IUPAC3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12
InChIInChI=1S/C23H28FN3O3/c1-30-22-7-4-15(24)10-19(22)18-8-9-25-23-20(18)11-21(27-23)14-2-5-16(6-3-14)26-12-17(29)13-28/h4,7-11,14,16-17,26,28-29H,2-3,5-6,12-13H2,1H3,(H,25,27)
InChIKeyCZLVXOCWXJLMQW-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.35
Rot. Bonds7

About 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol

3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol (PubChem CID 90412932) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol
PubChem CID90412932
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12
InChIInChI=1S/C23H28FN3O3/c1-30-22-7-4-15(24)10-19(22)18-8-9-25-23-20(18)11-21(27-23)14-2-5-16(6-3-14)26-12-17(29)13-28/h4,7-11,14,16-17,26,28-29H,2-3,5-6,12-13H2,1H3,(H,25,27)
InChIKeyCZLVXOCWXJLMQW-UHFFFAOYSA-N
XLogP3.35
TPSA90.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol?
The IUPAC name of 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol (CID 90412932) is 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12.
What is the InChIKey of 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol?
The InChIKey is CZLVXOCWXJLMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-30-22-7-4-15(24)10-19(22)18-8-9-25-23-20(18)11-21(27-23)14-2-5-16(6-3-14)26-12-17(29)13-28/h4,7-11,14,16-17,26,28-29H,2-3,5-6,12-13H2,1H3,(H,25,27).
What are the key properties of 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol?
3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol has a molecular weight of 413.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexyl]amino]propane-1,2-diol is sourced from PubChem (CID 90412932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).