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

C24H16F3N5O — CID 20626499

IUPACN-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESFC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3ccccc23)cc(Oc2ccccc2)n1
InChIInChI=1S/C24H16F3N5O/c25-24(26,27)18-12-6-4-10-16(18)22-28-20(14-21(30-22)33-15-8-2-1-3-9-15)29-23-17-11-5-7-13-19(17)31-32-23/h1-14H,(H2,28,29,30,31,32)
InChIKeyBJKCWRCNWCVSBL-UHFFFAOYSA-N
MW447.42 g/mol
LogP6.57
Rot. Bonds5

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

N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (PubChem CID 20626499) has the molecular formula C24H16F3N5O and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
PubChem CID20626499
Molecular FormulaC24H16F3N5O
Molecular Weight447.42 g/mol
Exact Mass447.13
IUPAC NameN-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESFC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3ccccc23)cc(Oc2ccccc2)n1
InChIInChI=1S/C24H16F3N5O/c25-24(26,27)18-12-6-4-10-16(18)22-28-20(14-21(30-22)33-15-8-2-1-3-9-15)29-23-17-11-5-7-13-19(17)31-32-23/h1-14H,(H2,28,29,30,31,32)
InChIKeyBJKCWRCNWCVSBL-UHFFFAOYSA-N
XLogP6.57
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The IUPAC name of N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (CID 20626499) is N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.
What is the SMILES notation for N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The canonical SMILES for N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is FC(F)(F)c1ccccc1-c1nc(Nc2n[nH]c3ccccc23)cc(Oc2ccccc2)n1.
What is the InChIKey of N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The InChIKey is BJKCWRCNWCVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O/c25-24(26,27)18-12-6-4-10-16(18)22-28-20(14-21(30-22)33-15-8-2-1-3-9-15)29-23-17-11-5-7-13-19(17)31-32-23/h1-14H,(H2,28,29,30,31,32).
What are the key properties of N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine has a molecular weight of 447.42 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-phenoxy-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is sourced from PubChem (CID 20626499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).