3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride

C23H21Cl2FN4O2 — CID 170762555

IUPAC3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride
SMILESCl.Fc1ccc(Cl)cc1-c1c(-c2ccncc2OCC2COCCN2)[nH]c2cccnc12
InChIInChI=1S/C23H20ClFN4O2.ClH/c24-14-3-4-18(25)17(10-14)21-22(29-19-2-1-6-28-23(19)21)16-5-7-26-11-20(16)31-13-15-12-30-9-8-27-15;/h1-7,10-11,15,27,29H,8-9,12-13H2;1H
InChIKeyDOMHJNNGALLFNO-UHFFFAOYSA-N
MW475.35 g/mol
LogP4.87
Rot. Bonds5

About 3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride

3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride (PubChem CID 170762555) has the molecular formula C23H21Cl2FN4O2 and a molecular weight of 475.35 g/mol. Its IUPAC name is 3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride.

Molecular Properties

Compound Name3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride
PubChem CID170762555
Molecular FormulaC23H21Cl2FN4O2
Molecular Weight475.35 g/mol
Exact Mass474.10
IUPAC Name3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride
SMILESCl.Fc1ccc(Cl)cc1-c1c(-c2ccncc2OCC2COCCN2)[nH]c2cccnc12
InChIInChI=1S/C23H20ClFN4O2.ClH/c24-14-3-4-18(25)17(10-14)21-22(29-19-2-1-6-28-23(19)21)16-5-7-26-11-20(16)31-13-15-12-30-9-8-27-15;/h1-7,10-11,15,27,29H,8-9,12-13H2;1H
InChIKeyDOMHJNNGALLFNO-UHFFFAOYSA-N
XLogP4.87
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride?
The IUPAC name of 3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride (CID 170762555) is 3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride.
What is the SMILES notation for 3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride?
The canonical SMILES for 3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride is Cl.Fc1ccc(Cl)cc1-c1c(-c2ccncc2OCC2COCCN2)[nH]c2cccnc12.
What is the InChIKey of 3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride?
The InChIKey is DOMHJNNGALLFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2.ClH/c24-14-3-4-18(25)17(10-14)21-22(29-19-2-1-6-28-23(19)21)16-5-7-26-11-20(16)31-13-15-12-30-9-8-27-15;/h1-7,10-11,15,27,29H,8-9,12-13H2;1H.
What are the key properties of 3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride?
3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride has a molecular weight of 475.35 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine;hydrochloride is sourced from PubChem (CID 170762555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).