5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine

C26H25F3N6O — CID 78324072

IUPAC5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine
SMILESCOc1cc(N2CCNCC2)ccc1-c1cnc(N)cc1-c1ccnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N6O/c1-36-24-14-18(34-11-9-31-10-12-34)5-6-20(24)22-16-32-25(30)15-21(22)23-7-8-33-35(23)19-4-2-3-17(13-19)26(27,28)29/h2-8,13-16,31H,9-12H2,1H3,(H2,30,32)
InChIKeyXVLDZFPAEMHYJD-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.62
Rot. Bonds5

About 5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine

5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine (PubChem CID 78324072) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine
PubChem CID78324072
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine
SMILESCOc1cc(N2CCNCC2)ccc1-c1cnc(N)cc1-c1ccnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N6O/c1-36-24-14-18(34-11-9-31-10-12-34)5-6-20(24)22-16-32-25(30)15-21(22)23-7-8-33-35(23)19-4-2-3-17(13-19)26(27,28)29/h2-8,13-16,31H,9-12H2,1H3,(H2,30,32)
InChIKeyXVLDZFPAEMHYJD-UHFFFAOYSA-N
XLogP4.62
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine (CID 78324072) is 5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine is COc1cc(N2CCNCC2)ccc1-c1cnc(N)cc1-c1ccnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine?
The InChIKey is XVLDZFPAEMHYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-36-24-14-18(34-11-9-31-10-12-34)5-6-20(24)22-16-32-25(30)15-21(22)23-7-8-33-35(23)19-4-2-3-17(13-19)26(27,28)29/h2-8,13-16,31H,9-12H2,1H3,(H2,30,32).
What are the key properties of 5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine?
5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine has a molecular weight of 494.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 78324072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).