1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone

C48H43F2N7O4 — CID 159708263

IUPAC1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone
SMILESO=C(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CCC1.O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CCC1)N1CCOCC1
InChIInChI=1S/C26H25FN4O2.C22H18FN3O2/c27-22-5-2-1-4-20(22)19-15-28-25(29-16-19)31-17-26(8-3-9-26)21-7-6-18(14-23(21)31)24(32)30-10-12-33-13-11-30;23-18-5-2-1-4-16(18)15-11-24-21(25-12-15)26-13-22(8-3-9-22)17-7-6-14(20(27)28)10-19(17)26/h1-2,4-7,14-16H,3,8-13,17H2;1-2,4-7,10-12H,3,8-9,13H2,(H,27,28)
InChIKeyMYMQJUIBGOEZIX-UHFFFAOYSA-N
MW819.91 g/mol
LogP8.88
Rot. Bonds6

About 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone

1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone (PubChem CID 159708263) has the molecular formula C48H43F2N7O4 and a molecular weight of 819.91 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone
PubChem CID159708263
Molecular FormulaC48H43F2N7O4
Molecular Weight819.91 g/mol
Exact Mass819.33
IUPAC Name1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone
SMILESO=C(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CCC1.O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CCC1)N1CCOCC1
InChIInChI=1S/C26H25FN4O2.C22H18FN3O2/c27-22-5-2-1-4-20(22)19-15-28-25(29-16-19)31-17-26(8-3-9-26)21-7-6-18(14-23(21)31)24(32)30-10-12-33-13-11-30;23-18-5-2-1-4-16(18)15-11-24-21(25-12-15)26-13-22(8-3-9-22)17-7-6-14(20(27)28)10-19(17)26/h1-2,4-7,14-16H,3,8-13,17H2;1-2,4-7,10-12H,3,8-9,13H2,(H,27,28)
InChIKeyMYMQJUIBGOEZIX-UHFFFAOYSA-N
XLogP8.88
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.91
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[1-[5-[4-(1-hydroxyethyl)-2-pyridinyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone
CID 118659904
[1-[5-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone
CID 118659958
1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid
CID 118659747
(1-(5-(2-Fluorophenyl)pyrimidin-2-yl)-3-(2-hydroxypropan-2-yl)-1H-indol-6-yl)(morpholino)methanone
CID 118666118
(1-(5-(2-Fluorophenyl)pyrimidin-2-yl)-3-(hydroxymethyl)-1H-indol-6-yl)(morpholino)methanone
CID 118666239
(1-(5-(2-Fluorophenyl)pyrimidin-2-yl)-3-(1-hydroxyethyl)-1H-indol-6-yl)(morpholino)-methanone
CID 118666316
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
CID 129282253
[1-[5-(2,3-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
CID 129282268
[1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
CID 129282291
[1-[5-(2,5-difluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
CID 129282292
1-[5-(2-fluoro-5-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
CID 129282298
[1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-morpholin-4-ylmethanone
CID 129282309

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone (CID 159708263) is 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone is O=C(O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CCC1.O=C(c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21CCC1)N1CCOCC1.
What is the InChIKey of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone?
The InChIKey is MYMQJUIBGOEZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2.C22H18FN3O2/c27-22-5-2-1-4-20(22)19-15-28-25(29-16-19)31-17-26(8-3-9-26)21-7-6-18(14-23(21)31)24(32)30-10-12-33-13-11-30;23-18-5-2-1-4-16(18)15-11-24-21(25-12-15)26-13-22(8-3-9-22)17-7-6-14(20(27)28)10-19(17)26/h1-2,4-7,14-16H,3,8-13,17H2;1-2,4-7,10-12H,3,8-9,13H2,(H,27,28).
What are the key properties of 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone?
1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone has a molecular weight of 819.91 g/mol, XLogP of 8.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-carboxylic acid;[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclobutane]-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 159708263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).