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

C21H19Cl2FN4O-2 — CID 56946960

IUPAC2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol dichloride
SMILESCC(CO)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1.[Cl-].[Cl-]
InChIInChI=1S/C21H19FN4O.2ClH/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);2*1H/p-2
InChIKeyZAAZNTGCPRODFM-UHFFFAOYSA-L
MW433.31 g/mol
LogP-1.77
Rot. Bonds5

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

2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol dichloride (PubChem CID 56946960) has the molecular formula C21H19Cl2FN4O-2 and a molecular weight of 433.31 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 dichloride.

Molecular Properties

Compound Name2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol dichloride
PubChem CID56946960
Molecular FormulaC21H19Cl2FN4O-2
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC Name2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol dichloride
SMILESCC(CO)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1.[Cl-].[Cl-]
InChIInChI=1S/C21H19FN4O.2ClH/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);2*1H/p-2
InChIKeyZAAZNTGCPRODFM-UHFFFAOYSA-L
XLogP-1.77
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 5-1.77
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 dichloride?
The IUPAC name of 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol dichloride (CID 56946960) is 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol dichloride.
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 dichloride?
The canonical SMILES for 2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol dichloride is CC(CO)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1.[Cl-].[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 dichloride?
The InChIKey is ZAAZNTGCPRODFM-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H19FN4O.2ClH/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);2*1H/p-2.
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 dichloride?
2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol dichloride has a molecular weight of 433.31 g/mol, XLogP of -1.77, 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 dichloride is sourced from PubChem (CID 56946960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).