2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine

C26H21F3N6O2 — CID 86732441

IUPAC2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
SMILESCOc1ccc(Cn2nc(-c3ncc(OCC(F)(F)F)c(Nc4ccncc4)n3)c3ccccc32)cc1
InChIInChI=1S/C26H21F3N6O2/c1-36-19-8-6-17(7-9-19)15-35-21-5-3-2-4-20(21)23(34-35)25-31-14-22(37-16-26(27,28)29)24(33-25)32-18-10-12-30-13-11-18/h2-14H,15-16H2,1H3,(H,30,31,32,33)
InChIKeyGUJXAQIBCNRTSK-UHFFFAOYSA-N
MW506.49 g/mol
LogP5.63
Rot. Bonds8

About 2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine

2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine (PubChem CID 86732441) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
PubChem CID86732441
Molecular FormulaC26H21F3N6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
SMILESCOc1ccc(Cn2nc(-c3ncc(OCC(F)(F)F)c(Nc4ccncc4)n3)c3ccccc32)cc1
InChIInChI=1S/C26H21F3N6O2/c1-36-19-8-6-17(7-9-19)15-35-21-5-3-2-4-20(21)23(34-35)25-31-14-22(37-16-26(27,28)29)24(33-25)32-18-10-12-30-13-11-18/h2-14H,15-16H2,1H3,(H,30,31,32,33)
InChIKeyGUJXAQIBCNRTSK-UHFFFAOYSA-N
XLogP5.63
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine (CID 86732441) is 2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine is COc1ccc(Cn2nc(-c3ncc(OCC(F)(F)F)c(Nc4ccncc4)n3)c3ccccc32)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
The InChIKey is GUJXAQIBCNRTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-36-19-8-6-17(7-9-19)15-35-21-5-3-2-4-20(21)23(34-35)25-31-14-22(37-16-26(27,28)29)24(33-25)32-18-10-12-30-13-11-18/h2-14H,15-16H2,1H3,(H,30,31,32,33).
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine has a molecular weight of 506.49 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-(2,2,2-trifluoroethoxy)pyrimidin-4-amine is sourced from PubChem (CID 86732441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).