5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

C25H23F3N8O — CID 58935941

IUPAC5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESNC1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccc3[nH][nH]c(=O)c3c2C(F)(F)F)n1
InChIInChI=1S/C25H23F3N8O/c26-25(27,28)21-14(9-10-17-20(21)24(37)36-34-17)22-30-18(12-5-1-3-7-15(12)29)11-19(31-22)32-23-13-6-2-4-8-16(13)33-35-23/h2,4,6,8-12,15H,1,3,5,7,29H2,(H2,34,36,37)(H2,30,31,32,33,35)
InChIKeyIMOKVXQOBAIVRU-UHFFFAOYSA-N
MW508.51 g/mol
LogP4.94
Rot. Bonds4

About 5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58935941) has the molecular formula C25H23F3N8O and a molecular weight of 508.51 g/mol. Its IUPAC name is 5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
PubChem CID58935941
Molecular FormulaC25H23F3N8O
Molecular Weight508.51 g/mol
Exact Mass508.19
IUPAC Name5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
SMILESNC1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccc3[nH][nH]c(=O)c3c2C(F)(F)F)n1
InChIInChI=1S/C25H23F3N8O/c26-25(27,28)21-14(9-10-17-20(21)24(37)36-34-17)22-30-18(12-5-1-3-7-15(12)29)11-19(31-22)32-23-13-6-2-4-8-16(13)33-35-23/h2,4,6,8-12,15H,1,3,5,7,29H2,(H2,34,36,37)(H2,30,31,32,33,35)
InChIKeyIMOKVXQOBAIVRU-UHFFFAOYSA-N
XLogP4.94
TPSA141.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The IUPAC name of 5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58935941) is 5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.
What is the SMILES notation for 5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The canonical SMILES for 5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is NC1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccc3[nH][nH]c(=O)c3c2C(F)(F)F)n1.
What is the InChIKey of 5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
The InChIKey is IMOKVXQOBAIVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O/c26-25(27,28)21-14(9-10-17-20(21)24(37)36-34-17)22-30-18(12-5-1-3-7-15(12)29)11-19(31-22)32-23-13-6-2-4-8-16(13)33-35-23/h2,4,6,8-12,15H,1,3,5,7,29H2,(H2,34,36,37)(H2,30,31,32,33,35).
What are the key properties of 5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?
5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 508.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminocyclohexyl)-6-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).