5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine

C26H21F3N6O2 — CID 86732457

IUPAC5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine
SMILESCOc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(F)(F)F)n3)c3ccccc32)cc1
InChIInChI=1S/C26H21F3N6O2/c1-36-17-9-7-16(8-10-17)15-35-21-6-4-3-5-18(21)23(34-35)25-31-14-22(37-2)24(33-25)32-20-11-12-30-13-19(20)26(27,28)29/h3-14H,15H2,1-2H3,(H,30,31,32,33)
InChIKeyIKYHSKYZLICMDT-UHFFFAOYSA-N
MW506.49 g/mol
LogP5.72
Rot. Bonds7

About 5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine

5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine (PubChem CID 86732457) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine
PubChem CID86732457
Molecular FormulaC26H21F3N6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine
SMILESCOc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(F)(F)F)n3)c3ccccc32)cc1
InChIInChI=1S/C26H21F3N6O2/c1-36-17-9-7-16(8-10-17)15-35-21-6-4-3-5-18(21)23(34-35)25-31-14-22(37-2)24(33-25)32-20-11-12-30-13-19(20)26(27,28)29/h3-14H,15H2,1-2H3,(H,30,31,32,33)
InChIKeyIKYHSKYZLICMDT-UHFFFAOYSA-N
XLogP5.72
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine (CID 86732457) is 5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine is COc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4C(F)(F)F)n3)c3ccccc32)cc1.
What is the InChIKey of 5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine?
The InChIKey is IKYHSKYZLICMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-36-17-9-7-16(8-10-17)15-35-21-6-4-3-5-18(21)23(34-35)25-31-14-22(37-2)24(33-25)32-20-11-12-30-13-19(20)26(27,28)29/h3-14H,15H2,1-2H3,(H,30,31,32,33).
What are the key properties of 5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine?
5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine has a molecular weight of 506.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 86732457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).