2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride

C16H19Cl3F2N4O — CID 23134569

IUPAC2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride
SMILESCC(C)(N)c1ccc(-c2ccc3[nH]ncc3c2OC(F)F)nc1.Cl.Cl.Cl
InChIInChI=1S/C16H16F2N4O.3ClH/c1-16(2,19)9-3-5-12(20-7-9)10-4-6-13-11(8-21-22-13)14(10)23-15(17)18;;;/h3-8,15H,19H2,1-2H3,(H,21,22);3*1H
InChIKeySSEAXPIIQDDDJQ-UHFFFAOYSA-N
MW427.71 g/mol
LogP4.69
Rot. Bonds4

About 2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride

2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride (PubChem CID 23134569) has the molecular formula C16H19Cl3F2N4O and a molecular weight of 427.71 g/mol. Its IUPAC name is 2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride.

Molecular Properties

Compound Name2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride
PubChem CID23134569
Molecular FormulaC16H19Cl3F2N4O
Molecular Weight427.71 g/mol
Exact Mass426.06
IUPAC Name2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride
SMILESCC(C)(N)c1ccc(-c2ccc3[nH]ncc3c2OC(F)F)nc1.Cl.Cl.Cl
InChIInChI=1S/C16H16F2N4O.3ClH/c1-16(2,19)9-3-5-12(20-7-9)10-4-6-13-11(8-21-22-13)14(10)23-15(17)18;;;/h3-8,15H,19H2,1-2H3,(H,21,22);3*1H
InChIKeySSEAXPIIQDDDJQ-UHFFFAOYSA-N
XLogP4.69
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride?
The IUPAC name of 2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride (CID 23134569) is 2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride.
What is the SMILES notation for 2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride?
The canonical SMILES for 2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride is CC(C)(N)c1ccc(-c2ccc3[nH]ncc3c2OC(F)F)nc1.Cl.Cl.Cl.
What is the InChIKey of 2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride?
The InChIKey is SSEAXPIIQDDDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O.3ClH/c1-16(2,19)9-3-5-12(20-7-9)10-4-6-13-11(8-21-22-13)14(10)23-15(17)18;;;/h3-8,15H,19H2,1-2H3,(H,21,22);3*1H.
What are the key properties of 2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride?
2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride has a molecular weight of 427.71 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(difluoromethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine;trihydrochloride is sourced from PubChem (CID 23134569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).