[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate

C46H41F8N9O4 — CID 159559409

IUPAC[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate
SMILESC.C.C.COC(=O)c1ccc2c(C(F)(F)F)nn(-c3ncc(-c4ccccc4F)cn3)c2c1.O=C(c1ccc2c(C(F)(F)F)nn(-c3ncc(-c4ccccc4F)cn3)c2c1)N1CCOCC1
InChIInChI=1S/C23H17F4N5O2.C20H12F4N4O2.3CH4/c24-18-4-2-1-3-16(18)15-12-28-22(29-13-15)32-19-11-14(21(33)31-7-9-34-10-8-31)5-6-17(19)20(30-32)23(25,26)27;1-30-18(29)11-6-7-14-16(8-11)28(27-17(14)20(22,23)24)19-25-9-12(10-26-19)13-4-2-3-5-15(13)21;;;/h1-6,11-13H,7-10H2;2-10H,1H3;3*1H4
InChIKeyMGKIZKWUHIETDY-UHFFFAOYSA-N
MW935.88 g/mol
LogP10.45
Rot. Bonds6

About [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate (PubChem CID 159559409) has the molecular formula C46H41F8N9O4 and a molecular weight of 935.88 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate.

Molecular Properties

Compound Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate
PubChem CID159559409
Molecular FormulaC46H41F8N9O4
Molecular Weight935.88 g/mol
Exact Mass935.32
IUPAC Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate
SMILESC.C.C.COC(=O)c1ccc2c(C(F)(F)F)nn(-c3ncc(-c4ccccc4F)cn3)c2c1.O=C(c1ccc2c(C(F)(F)F)nn(-c3ncc(-c4ccccc4F)cn3)c2c1)N1CCOCC1
InChIInChI=1S/C23H17F4N5O2.C20H12F4N4O2.3CH4/c24-18-4-2-1-3-16(18)15-12-28-22(29-13-15)32-19-11-14(21(33)31-7-9-34-10-8-31)5-6-17(19)20(30-32)23(25,26)27;1-30-18(29)11-6-7-14-16(8-11)28(27-17(14)20(22,23)24)19-25-9-12(10-26-19)13-4-2-3-5-15(13)21;;;/h1-6,11-13H,7-10H2;2-10H,1H3;3*1H4
InChIKeyMGKIZKWUHIETDY-UHFFFAOYSA-N
XLogP10.45
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.88
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate (CID 159559409) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate.
What is the SMILES notation for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate is C.C.C.COC(=O)c1ccc2c(C(F)(F)F)nn(-c3ncc(-c4ccccc4F)cn3)c2c1.O=C(c1ccc2c(C(F)(F)F)nn(-c3ncc(-c4ccccc4F)cn3)c2c1)N1CCOCC1.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate?
The InChIKey is MGKIZKWUHIETDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O2.C20H12F4N4O2.3CH4/c24-18-4-2-1-3-16(18)15-12-28-22(29-13-15)32-19-11-14(21(33)31-7-9-34-10-8-31)5-6-17(19)20(30-32)23(25,26)27;1-30-18(29)11-6-7-14-16(8-11)28(27-17(14)20(22,23)24)19-25-9-12(10-26-19)13-4-2-3-5-15(13)21;;;/h1-6,11-13H,7-10H2;2-10H,1H3;3*1H4.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate has a molecular weight of 935.88 g/mol, XLogP of 10.45, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazol-6-yl]-morpholin-4-ylmethanone;methane;methyl 1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-(trifluoromethyl)indazole-6-carboxylate is sourced from PubChem (CID 159559409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).