1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol

C22H21FN4O — CID 10959756

IUPAC1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol
SMILESCCC(O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H21FN4O/c1-2-17(28)13-26-19-12-15(9-11-24-19)21-20(14-5-7-16(23)8-6-14)22-18(27-21)4-3-10-25-22/h3-12,17,27-28H,2,13H2,1H3,(H,24,26)
InChIKeyXSGWRYUGJCUGNW-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.61
Rot. Bonds6

About 1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol

1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol (PubChem CID 10959756) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol
PubChem CID10959756
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol
SMILESCCC(O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H21FN4O/c1-2-17(28)13-26-19-12-15(9-11-24-19)21-20(14-5-7-16(23)8-6-14)22-18(27-21)4-3-10-25-22/h3-12,17,27-28H,2,13H2,1H3,(H,24,26)
InChIKeyXSGWRYUGJCUGNW-UHFFFAOYSA-N
XLogP4.61
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol?
The IUPAC name of 1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol (CID 10959756) is 1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol.
What is the SMILES notation for 1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol?
The canonical SMILES for 1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol is CCC(O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1.
What is the InChIKey of 1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol?
The InChIKey is XSGWRYUGJCUGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-2-17(28)13-26-19-12-15(9-11-24-19)21-20(14-5-7-16(23)8-6-14)22-18(27-21)4-3-10-25-22/h3-12,17,27-28H,2,13H2,1H3,(H,24,26).
What are the key properties of 1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol?
1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol has a molecular weight of 376.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-2-ol is sourced from PubChem (CID 10959756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).