1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid

C60H65FN12O9 — CID 158180354

IUPAC1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid
SMILESC.CC(C)(O)CN.CC(C)(O)CNC(=O)CCn1nc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c2ccccc21.O=C(O)CCn1nc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c2ccccc21.[2H]CF
InChIInChI=1S/C29H28N6O4.C25H19N5O4.C4H11NO.CH3F.CH4/c1-29(2,39)17-30-24(36)15-16-35-23-10-6-5-9-22(23)26(34-35)28(38)31-19-13-11-18(12-14-19)25-20-7-3-4-8-21(20)27(37)33-32-25;31-21(32)13-14-30-20-8-4-3-7-19(20)23(29-30)25(34)26-16-11-9-15(10-12-16)22-17-5-1-2-6-18(17)24(33)28-27-22;1-4(2,6)3-5;1-2;/h3-14,39H,15-17H2,1-2H3,(H,30,36)(H,31,38)(H,33,37);1-12H,13-14H2,(H,26,34)(H,28,33)(H,31,32);6H,3,5H2,1-2H3;1H3;1H4/i;;;1D;
InChIKeyFYMXCUHTVFJXLL-JLMMQWLNSA-N
MW1118.26 g/mol
LogP8.07
Rot. Bonds15

About 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid

1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid (PubChem CID 158180354) has the molecular formula C60H65FN12O9 and a molecular weight of 1118.26 g/mol. Its IUPAC name is 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid
PubChem CID158180354
Molecular FormulaC60H65FN12O9
Molecular Weight1118.26 g/mol
Exact Mass1117.50
IUPAC Name1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid
SMILESC.CC(C)(O)CN.CC(C)(O)CNC(=O)CCn1nc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c2ccccc21.O=C(O)CCn1nc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c2ccccc21.[2H]CF
InChIInChI=1S/C29H28N6O4.C25H19N5O4.C4H11NO.CH3F.CH4/c1-29(2,39)17-30-24(36)15-16-35-23-10-6-5-9-22(23)26(34-35)28(38)31-19-13-11-18(12-14-19)25-20-7-3-4-8-21(20)27(37)33-32-25;31-21(32)13-14-30-20-8-4-3-7-19(20)23(29-30)25(34)26-16-11-9-15(10-12-16)22-17-5-1-2-6-18(17)24(33)28-27-22;1-4(2,6)3-5;1-2;/h3-14,39H,15-17H2,1-2H3,(H,30,36)(H,31,38)(H,33,37);1-12H,13-14H2,(H,26,34)(H,28,33)(H,31,32);6H,3,5H2,1-2H3;1H3;1H4/i;;;1D;
InChIKeyFYMXCUHTVFJXLL-JLMMQWLNSA-N
XLogP8.07
TPSA318.22 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001118.26
LogP ≤ 58.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid?
The IUPAC name of 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid (CID 158180354) is 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid.
What is the SMILES notation for 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid?
The canonical SMILES for 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid is C.CC(C)(O)CN.CC(C)(O)CNC(=O)CCn1nc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c2ccccc21.O=C(O)CCn1nc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c2ccccc21.[2H]CF.
What is the InChIKey of 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid?
The InChIKey is FYMXCUHTVFJXLL-JLMMQWLNSA-N. The full InChI is InChI=1S/C29H28N6O4.C25H19N5O4.C4H11NO.CH3F.CH4/c1-29(2,39)17-30-24(36)15-16-35-23-10-6-5-9-22(23)26(34-35)28(38)31-19-13-11-18(12-14-19)25-20-7-3-4-8-21(20)27(37)33-32-25;31-21(32)13-14-30-20-8-4-3-7-19(20)23(29-30)25(34)26-16-11-9-15(10-12-16)22-17-5-1-2-6-18(17)24(33)28-27-22;1-4(2,6)3-5;1-2;/h3-14,39H,15-17H2,1-2H3,(H,30,36)(H,31,38)(H,33,37);1-12H,13-14H2,(H,26,34)(H,28,33)(H,31,32);6H,3,5H2,1-2H3;1H3;1H4/i;;;1D;.
What are the key properties of 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid?
1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid has a molecular weight of 1118.26 g/mol, XLogP of 8.07, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid is sourced from PubChem (CID 158180354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).