N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine

C23H23BF3N7O2 — CID 148626111

IUPACN-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine
SMILESCc1ccnc(Nc2cc(B3OC(C)(C)C(C)(C)O3)c3c(cnn3-c3nccc(C(F)(F)F)n3)c2)n1
InChIInChI=1S/C23H23BF3N7O2/c1-13-6-8-28-19(31-13)32-15-10-14-12-30-34(20-29-9-7-17(33-20)23(25,26)27)18(14)16(11-15)24-35-21(2,3)22(4,5)36-24/h6-12H,1-5H3,(H,28,31,32)
InChIKeyNHFQXXFCYGJOER-UHFFFAOYSA-N
MW497.29 g/mol
LogP3.98
Rot. Bonds4

About N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine

N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine (PubChem CID 148626111) has the molecular formula C23H23BF3N7O2 and a molecular weight of 497.29 g/mol. Its IUPAC name is N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine.

Molecular Properties

Compound NameN-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine
PubChem CID148626111
Molecular FormulaC23H23BF3N7O2
Molecular Weight497.29 g/mol
Exact Mass497.20
IUPAC NameN-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine
SMILESCc1ccnc(Nc2cc(B3OC(C)(C)C(C)(C)O3)c3c(cnn3-c3nccc(C(F)(F)F)n3)c2)n1
InChIInChI=1S/C23H23BF3N7O2/c1-13-6-8-28-19(31-13)32-15-10-14-12-30-34(20-29-9-7-17(33-20)23(25,26)27)18(14)16(11-15)24-35-21(2,3)22(4,5)36-24/h6-12H,1-5H3,(H,28,31,32)
InChIKeyNHFQXXFCYGJOER-UHFFFAOYSA-N
XLogP3.98
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 123495851
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine
CID 140761254
N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208830
4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 156750254
N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 139397128
4-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145343991
N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 131735920
N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90408534
N-[3-methyl-5-[6-[(1-methylpyrazol-4-yl)methylamino]-3-pyridinyl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118092944

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine?
The IUPAC name of N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine (CID 148626111) is N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine.
What is the SMILES notation for N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine?
The canonical SMILES for N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine is Cc1ccnc(Nc2cc(B3OC(C)(C)C(C)(C)O3)c3c(cnn3-c3nccc(C(F)(F)F)n3)c2)n1.
What is the InChIKey of N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine?
The InChIKey is NHFQXXFCYGJOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BF3N7O2/c1-13-6-8-28-19(31-13)32-15-10-14-12-30-34(20-29-9-7-17(33-20)23(25,26)27)18(14)16(11-15)24-35-21(2,3)22(4,5)36-24/h6-12H,1-5H3,(H,28,31,32).
What are the key properties of N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine?
N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine has a molecular weight of 497.29 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpyrimidin-2-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine is sourced from PubChem (CID 148626111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).