N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine

C25H24F3N5 — CID 20626492

IUPACN-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESCC1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H24F3N5/c1-15-8-2-3-9-16(15)21-14-22(31-24-18-11-5-7-13-20(18)32-33-24)30-23(29-21)17-10-4-6-12-19(17)25(26,27)28/h4-7,10-16H,2-3,8-9H2,1H3,(H2,29,30,31,32,33)
InChIKeyKXZOALRGYPGRJC-UHFFFAOYSA-N
MW451.50 g/mol
LogP7.08
Rot. Bonds4

About N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine

N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (PubChem CID 20626492) has the molecular formula C25H24F3N5 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
PubChem CID20626492
Molecular FormulaC25H24F3N5
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC NameN-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESCC1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H24F3N5/c1-15-8-2-3-9-16(15)21-14-22(31-24-18-11-5-7-13-20(18)32-33-24)30-23(29-21)17-10-4-6-12-19(17)25(26,27)28/h4-7,10-16H,2-3,8-9H2,1H3,(H2,29,30,31,32,33)
InChIKeyKXZOALRGYPGRJC-UHFFFAOYSA-N
XLogP7.08
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The IUPAC name of N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (CID 20626492) is N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.
What is the SMILES notation for N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The canonical SMILES for N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is CC1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The InChIKey is KXZOALRGYPGRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5/c1-15-8-2-3-9-16(15)21-14-22(31-24-18-11-5-7-13-20(18)32-33-24)30-23(29-21)17-10-4-6-12-19(17)25(26,27)28/h4-7,10-16H,2-3,8-9H2,1H3,(H2,29,30,31,32,33).
What are the key properties of N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine has a molecular weight of 451.50 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methylcyclohexyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is sourced from PubChem (CID 20626492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).