2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride

C19H22Cl2F2N4O3 — CID 21090765

IUPAC2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride
SMILESCOc1ccc(-n2nc(OCC(F)F)cc2-c2ccc(OCCN)cc2)cn1.Cl.Cl
InChIInChI=1S/C19H20F2N4O3.2ClH/c1-26-18-7-4-14(11-23-18)25-16(10-19(24-25)28-12-17(20)21)13-2-5-15(6-3-13)27-9-8-22;;/h2-7,10-11,17H,8-9,12,22H2,1H3;2*1H
InChIKeyDZFFMYQVXKVGSQ-UHFFFAOYSA-N
MW463.31 g/mol
LogP3.77
Rot. Bonds9

About 2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride

2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride (PubChem CID 21090765) has the molecular formula C19H22Cl2F2N4O3 and a molecular weight of 463.31 g/mol. Its IUPAC name is 2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride
PubChem CID21090765
Molecular FormulaC19H22Cl2F2N4O3
Molecular Weight463.31 g/mol
Exact Mass462.10
IUPAC Name2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride
SMILESCOc1ccc(-n2nc(OCC(F)F)cc2-c2ccc(OCCN)cc2)cn1.Cl.Cl
InChIInChI=1S/C19H20F2N4O3.2ClH/c1-26-18-7-4-14(11-23-18)25-16(10-19(24-25)28-12-17(20)21)13-2-5-15(6-3-13)27-9-8-22;;/h2-7,10-11,17H,8-9,12,22H2,1H3;2*1H
InChIKeyDZFFMYQVXKVGSQ-UHFFFAOYSA-N
XLogP3.77
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride?
The IUPAC name of 2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride (CID 21090765) is 2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride.
What is the SMILES notation for 2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride?
The canonical SMILES for 2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride is COc1ccc(-n2nc(OCC(F)F)cc2-c2ccc(OCCN)cc2)cn1.Cl.Cl.
What is the InChIKey of 2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride?
The InChIKey is DZFFMYQVXKVGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3.2ClH/c1-26-18-7-4-14(11-23-18)25-16(10-19(24-25)28-12-17(20)21)13-2-5-15(6-3-13)27-9-8-22;;/h2-7,10-11,17H,8-9,12,22H2,1H3;2*1H.
What are the key properties of 2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride?
2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride has a molecular weight of 463.31 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride is sourced from PubChem (CID 21090765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).