1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol

C21H22F3N5O2 — CID 78321152

IUPAC1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(O)(C(F)(F)F)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C21H22F3N5O2/c1-19(4-5-19)31-13-2-3-15-14(10-13)18(28-27-15)16-11-17(26-12-25-16)29-8-6-20(30,7-9-29)21(22,23)24/h2-3,10-12,30H,4-9H2,1H3,(H,27,28)
InChIKeyWIRDZJKRWMAKHW-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.84
Rot. Bonds4

About 1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol

1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol (PubChem CID 78321152) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
PubChem CID78321152
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(O)(C(F)(F)F)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C21H22F3N5O2/c1-19(4-5-19)31-13-2-3-15-14(10-13)18(28-27-15)16-11-17(26-12-25-16)29-8-6-20(30,7-9-29)21(22,23)24/h2-3,10-12,30H,4-9H2,1H3,(H,27,28)
InChIKeyWIRDZJKRWMAKHW-UHFFFAOYSA-N
XLogP3.84
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol?
The IUPAC name of 1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol (CID 78321152) is 1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol.
What is the SMILES notation for 1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol?
The canonical SMILES for 1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(O)(C(F)(F)F)CC5)ncn4)c3c2)CC1.
What is the InChIKey of 1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol?
The InChIKey is WIRDZJKRWMAKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-19(4-5-19)31-13-2-3-15-14(10-13)18(28-27-15)16-11-17(26-12-25-16)29-8-6-20(30,7-9-29)21(22,23)24/h2-3,10-12,30H,4-9H2,1H3,(H,27,28).
What are the key properties of 1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol?
1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol has a molecular weight of 433.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 78321152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).