1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one

C25H19F4N7O2 — CID 58701832

IUPAC1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one
SMILESCN1CCN(c2ccc(-c3ccc4c(C(F)(F)F)nn(-c5ccc6onc(N)c6c5)c4c3F)nc2)C(=O)C1
InChIInChI=1S/C25H19F4N7O2/c1-34-8-9-35(20(37)12-34)14-2-6-18(31-11-14)15-4-5-16-22(21(15)26)36(32-23(16)25(27,28)29)13-3-7-19-17(10-13)24(30)33-38-19/h2-7,10-11H,8-9,12H2,1H3,(H2,30,33)
InChIKeyJCFVHKVIGJFFRR-UHFFFAOYSA-N
MW525.47 g/mol
LogP4.25
Rot. Bonds3

About 1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one

1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one (PubChem CID 58701832) has the molecular formula C25H19F4N7O2 and a molecular weight of 525.47 g/mol. Its IUPAC name is 1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one
PubChem CID58701832
Molecular FormulaC25H19F4N7O2
Molecular Weight525.47 g/mol
Exact Mass525.15
IUPAC Name1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one
SMILESCN1CCN(c2ccc(-c3ccc4c(C(F)(F)F)nn(-c5ccc6onc(N)c6c5)c4c3F)nc2)C(=O)C1
InChIInChI=1S/C25H19F4N7O2/c1-34-8-9-35(20(37)12-34)14-2-6-18(31-11-14)15-4-5-16-22(21(15)26)36(32-23(16)25(27,28)29)13-3-7-19-17(10-13)24(30)33-38-19/h2-7,10-11H,8-9,12H2,1H3,(H2,30,33)
InChIKeyJCFVHKVIGJFFRR-UHFFFAOYSA-N
XLogP4.25
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one?
The IUPAC name of 1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one (CID 58701832) is 1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one.
What is the SMILES notation for 1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one?
The canonical SMILES for 1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one is CN1CCN(c2ccc(-c3ccc4c(C(F)(F)F)nn(-c5ccc6onc(N)c6c5)c4c3F)nc2)C(=O)C1.
What is the InChIKey of 1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one?
The InChIKey is JCFVHKVIGJFFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O2/c1-34-8-9-35(20(37)12-34)14-2-6-18(31-11-14)15-4-5-16-22(21(15)26)36(32-23(16)25(27,28)29)13-3-7-19-17(10-13)24(30)33-38-19/h2-7,10-11H,8-9,12H2,1H3,(H2,30,33).
What are the key properties of 1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one?
1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one has a molecular weight of 525.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(3-amino-1,2-benzoxazol-5-yl)-7-fluoro-3-(trifluoromethyl)indazol-6-yl]-3-pyridinyl]-4-methylpiperazin-2-one is sourced from PubChem (CID 58701832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).