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

C22H21FN4O — CID 10872508

IUPAC4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol
SMILESOCCCCNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H21FN4O/c23-17-7-5-15(6-8-17)20-21(27-18-4-3-11-26-22(18)20)16-9-12-25-19(14-16)24-10-1-2-13-28/h3-9,11-12,14,27-28H,1-2,10,13H2,(H,24,25)
InChIKeyPTCKYFYUZMMXRO-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.62
Rot. Bonds7

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

4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol (PubChem CID 10872508) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol
PubChem CID10872508
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol
SMILESOCCCCNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C22H21FN4O/c23-17-7-5-15(6-8-17)20-21(27-18-4-3-11-26-22(18)20)16-9-12-25-19(14-16)24-10-1-2-13-28/h3-9,11-12,14,27-28H,1-2,10,13H2,(H,24,25)
InChIKeyPTCKYFYUZMMXRO-UHFFFAOYSA-N
XLogP4.62
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol?
The IUPAC name of 4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol (CID 10872508) is 4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol.
What is the SMILES notation for 4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol?
The canonical SMILES for 4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol is OCCCCNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1.
What is the InChIKey of 4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol?
The InChIKey is PTCKYFYUZMMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c23-17-7-5-15(6-8-17)20-21(27-18-4-3-11-26-22(18)20)16-9-12-25-19(14-16)24-10-1-2-13-28/h3-9,11-12,14,27-28H,1-2,10,13H2,(H,24,25).
What are the key properties of 4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol?
4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol has a molecular weight of 376.44 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 10872508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).