[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

C45H37F8N9O4 — CID 158220384

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.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.C20H12F4N4O2.2CH4/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;2*1H4
InChIKeyGDEAWKULCYELTK-UHFFFAOYSA-N
MW919.83 g/mol
LogP9.81
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 158220384) has the molecular formula C45H37F8N9O4 and a molecular weight of 919.83 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 CID158220384
Molecular FormulaC45H37F8N9O4
Molecular Weight919.83 g/mol
Exact Mass919.28
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.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.C20H12F4N4O2.2CH4/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;2*1H4
InChIKeyGDEAWKULCYELTK-UHFFFAOYSA-N
XLogP9.81
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.83
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [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 with MolForge

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Related Compounds

US11186582, Example 298
CID 118471257
methyl 1-{[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1H-indole-3-carboxylate
CID 1093956
Methyl 1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]-3-(2-morpholin-4-ylethyl)indole-6-carboxylate
CID 68556821
methyl 4-[[[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate
CID 68644874
Methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate
CID 69256688
Methyl 9-[3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propylamino]-2-[[3-(2,2,2-trifluoro-1-phenylmethoxyethyl)phenyl]methyl]pyrimido[4,5-b]indole-7-carboxylate
CID 89717677
(2,2,2-trifluoroacetyl) 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 117728841
Methyl 6-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]naphthalene-2-carboxylate
CID 117899893
Methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxylate
CID 118408679
[1-[5-(5-Cyclopropyl-2-fluorophenyl)pyrimidin-2-yl]-3-(1-hydroxyethyl)indazol-6-yl]-morpholin-4-ylmethanone
CID 118662709
[3-Cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]indazol-6-yl]-morpholin-4-ylmethanone
CID 118662711
[1-[5-(2-Fluorophenyl)pyrimidin-2-yl]-3-methylindazol-6-yl]-morpholin-4-ylmethanone
CID 118662722

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 158220384) 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.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 GDEAWKULCYELTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O2.C20H12F4N4O2.2CH4/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;2*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 919.83 g/mol, XLogP of 9.81, 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 158220384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).