5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C25H21F6N5O3 — CID 86679741

IUPAC5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2ncc(COc3ccc4c(c3)c(C(F)(F)F)nn4C3CCCCO3)cn2)cc1
InChIInChI=1S/C25H21F6N5O3/c26-24(27,28)22-19-11-18(8-9-20(19)36(35-22)21-3-1-2-10-37-21)38-14-15-12-32-23(33-13-15)34-16-4-6-17(7-5-16)39-25(29,30)31/h4-9,11-13,21H,1-3,10,14H2,(H,32,33,34)
InChIKeyIXEFUCKCAGRWIO-UHFFFAOYSA-N
MW553.46 g/mol
LogP6.77
Rot. Bonds7

About 5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 86679741) has the molecular formula C25H21F6N5O3 and a molecular weight of 553.46 g/mol. Its IUPAC name is 5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID86679741
Molecular FormulaC25H21F6N5O3
Molecular Weight553.46 g/mol
Exact Mass553.15
IUPAC Name5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2ncc(COc3ccc4c(c3)c(C(F)(F)F)nn4C3CCCCO3)cn2)cc1
InChIInChI=1S/C25H21F6N5O3/c26-24(27,28)22-19-11-18(8-9-20(19)36(35-22)21-3-1-2-10-37-21)38-14-15-12-32-23(33-13-15)34-16-4-6-17(7-5-16)39-25(29,30)31/h4-9,11-13,21H,1-3,10,14H2,(H,32,33,34)
InChIKeyIXEFUCKCAGRWIO-UHFFFAOYSA-N
XLogP6.77
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.46
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 86679741) is 5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is FC(F)(F)Oc1ccc(Nc2ncc(COc3ccc4c(c3)c(C(F)(F)F)nn4C3CCCCO3)cn2)cc1.
What is the InChIKey of 5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is IXEFUCKCAGRWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5O3/c26-24(27,28)22-19-11-18(8-9-20(19)36(35-22)21-3-1-2-10-37-21)38-14-15-12-32-23(33-13-15)34-16-4-6-17(7-5-16)39-25(29,30)31/h4-9,11-13,21H,1-3,10,14H2,(H,32,33,34).
What are the key properties of 5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 553.46 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(oxan-2-yl)-3-(trifluoromethyl)indazol-5-yl]oxymethyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 86679741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).