3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride

C20H23ClFN5O2 — CID 118625534

IUPAC3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride
SMILESCl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCOc1cccc(F)c1
InChIInChI=1S/C20H22FN5O2.ClH/c21-16-2-1-3-18(9-16)27-13-28-19-8-14(10-24-20(19)22)15-11-25-26(12-15)17-4-6-23-7-5-17;/h1-3,8-12,17,23H,4-7,13H2,(H2,22,24);1H
InChIKeyKELLDXLSCWXJNG-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.43
Rot. Bonds6

About 3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride

3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride (PubChem CID 118625534) has the molecular formula C20H23ClFN5O2 and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride
PubChem CID118625534
Molecular FormulaC20H23ClFN5O2
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride
SMILESCl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCOc1cccc(F)c1
InChIInChI=1S/C20H22FN5O2.ClH/c21-16-2-1-3-18(9-16)27-13-28-19-8-14(10-24-20(19)22)15-11-25-26(12-15)17-4-6-23-7-5-17;/h1-3,8-12,17,23H,4-7,13H2,(H2,22,24);1H
InChIKeyKELLDXLSCWXJNG-UHFFFAOYSA-N
XLogP3.43
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride?
The IUPAC name of 3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride (CID 118625534) is 3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride.
What is the SMILES notation for 3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride?
The canonical SMILES for 3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride is Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCOc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride?
The InChIKey is KELLDXLSCWXJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2.ClH/c21-16-2-1-3-18(9-16)27-13-28-19-8-14(10-24-20(19)22)15-11-25-26(12-15)17-4-6-23-7-5-17;/h1-3,8-12,17,23H,4-7,13H2,(H2,22,24);1H.
What are the key properties of 3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride?
3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride has a molecular weight of 419.89 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride is sourced from PubChem (CID 118625534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).