N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine

C17H22F3N7O2 — CID 167844796

IUPACN-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine
SMILESCOc1ccnc(OCCCN)c1C1CC(Nc2cnc(C(F)(F)F)cn2)NN1
InChIInChI=1S/C17H22F3N7O2/c1-28-11-3-5-22-16(29-6-2-4-21)15(11)10-7-13(27-26-10)25-14-9-23-12(8-24-14)17(18,19)20/h3,5,8-10,13,26-27H,2,4,6-7,21H2,1H3,(H,24,25)
InChIKeyCTQJAPBNCGJGRM-UHFFFAOYSA-N
MW413.40 g/mol
LogP1.60
Rot. Bonds8

About N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine

N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine (PubChem CID 167844796) has the molecular formula C17H22F3N7O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine
PubChem CID167844796
Molecular FormulaC17H22F3N7O2
Molecular Weight413.40 g/mol
Exact Mass413.18
IUPAC NameN-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine
SMILESCOc1ccnc(OCCCN)c1C1CC(Nc2cnc(C(F)(F)F)cn2)NN1
InChIInChI=1S/C17H22F3N7O2/c1-28-11-3-5-22-16(29-6-2-4-21)15(11)10-7-13(27-26-10)25-14-9-23-12(8-24-14)17(18,19)20/h3,5,8-10,13,26-27H,2,4,6-7,21H2,1H3,(H,24,25)
InChIKeyCTQJAPBNCGJGRM-UHFFFAOYSA-N
XLogP1.60
TPSA119.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US11564920, Example 5
CID 167844785
US11564920, Example 20
CID 167844800
US11564920, Example 22
CID 167844802
US11564920, Example 24
CID 167844804
US11564920, Example 26
CID 167844806
US11564920, Example 30
CID 167844809
US11564920, Example 1
CID 167844781
US11564920, Example 2
CID 167844782
US11564920, Example 3
CID 167844783
US11564920, Example 4
CID 167844784
US11564920, Example 6
CID 167844786
US11564920, Example 7
CID 167844787

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine (CID 167844796) is N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine is COc1ccnc(OCCCN)c1C1CC(Nc2cnc(C(F)(F)F)cn2)NN1.
What is the InChIKey of N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is CTQJAPBNCGJGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N7O2/c1-28-11-3-5-22-16(29-6-2-4-21)15(11)10-7-13(27-26-10)25-14-9-23-12(8-24-14)17(18,19)20/h3,5,8-10,13,26-27H,2,4,6-7,21H2,1H3,(H,24,25).
What are the key properties of N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine?
N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 413.40 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-aminopropoxy)-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]-5-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 167844796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).