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

C21H20ClFN4O — CID 172873220

IUPAC2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride
SMILESCC(CO)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1.Cl
InChIInChI=1S/C21H19FN4O.ClH/c1-13(12-27)25-18-11-15(8-10-23-18)20-19(14-4-6-16(22)7-5-14)21-17(26-20)3-2-9-24-21;/h2-11,13,26-27H,12H2,1H3,(H,23,25);1H
InChIKeyOQSRECAJINVNPW-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.65
Rot. Bonds5

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

2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride (PubChem CID 172873220) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride
PubChem CID172873220
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride
SMILESCC(CO)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1.Cl
InChIInChI=1S/C21H19FN4O.ClH/c1-13(12-27)25-18-11-15(8-10-23-18)20-19(14-4-6-16(22)7-5-14)21-17(26-20)3-2-9-24-21;/h2-11,13,26-27H,12H2,1H3,(H,23,25);1H
InChIKeyOQSRECAJINVNPW-UHFFFAOYSA-N
XLogP4.65
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride?
The IUPAC name of 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride (CID 172873220) is 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride?
The canonical SMILES for 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride is CC(CO)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1.Cl.
What is the InChIKey of 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride?
The InChIKey is OQSRECAJINVNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O.ClH/c1-13(12-27)25-18-11-15(8-10-23-18)20-19(14-4-6-16(22)7-5-14)21-17(26-20)3-2-9-24-21;/h2-11,13,26-27H,12H2,1H3,(H,23,25);1H.
What are the key properties of 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride?
2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride has a molecular weight of 398.87 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride is sourced from PubChem (CID 172873220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).