tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine

C108H116F4N18O16 — CID 158031720

IUPACtert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine
SMILESCN1CCN(Cc2ccc(CN)o2)CC1.COc1c(C(=O)NCC(=O)O)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCC(=O)OC(C)(C)C)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCc2ccc(CN3CCN(C)CC3)o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCc2ccc(CN3CCOCC3)o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C28H30FN5O3.C27H27FN4O4.C23H24FN3O4.C19H16FN3O4.C11H19N3O/c1-33-13-15-34(16-14-33)18-22-9-8-21(37-22)17-30-28(35)23-10-12-25-26(27(23)36-2)24(31-32-25)11-5-19-3-6-20(29)7-4-19;1-34-26-22(27(33)29-16-20-7-8-21(36-20)17-32-12-14-35-15-13-32)9-11-24-25(26)23(30-31-24)10-4-18-2-5-19(28)6-3-18;1-23(2,3)31-19(28)13-25-22(29)16-10-12-18-20(21(16)30-4)17(26-27-18)11-7-14-5-8-15(24)9-6-14;1-27-18-13(19(26)21-10-16(24)25)7-9-15-17(18)14(22-23-15)8-4-11-2-5-12(20)6-3-11;1-13-4-6-14(7-5-13)9-11-3-2-10(8-12)15-11/h3-12H,13-18H2,1-2H3,(H,30,35)(H,31,32);2-11H,12-17H2,1H3,(H,29,33)(H,30,31);5-12H,13H2,1-4H3,(H,25,29)(H,26,27);2-9H,10H2,1H3,(H,21,26)(H,22,23)(H,24,25);2-3H,4-9,12H2,1H3/b11-5+;10-4+;11-7+;8-4+;
InChIKeyFHGJNUIZHUHTSF-KTDHJTRMSA-N
MW1998.22 g/mol
LogP15.52
Rot. Bonds31

About tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine

tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine (PubChem CID 158031720) has the molecular formula C108H116F4N18O16 and a molecular weight of 1998.22 g/mol. Its IUPAC name is tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine.

Molecular Properties

Compound Nametert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine
PubChem CID158031720
Molecular FormulaC108H116F4N18O16
Molecular Weight1998.22 g/mol
Exact Mass1996.88
IUPAC Nametert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine
SMILESCN1CCN(Cc2ccc(CN)o2)CC1.COc1c(C(=O)NCC(=O)O)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCC(=O)OC(C)(C)C)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCc2ccc(CN3CCN(C)CC3)o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCc2ccc(CN3CCOCC3)o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C28H30FN5O3.C27H27FN4O4.C23H24FN3O4.C19H16FN3O4.C11H19N3O/c1-33-13-15-34(16-14-33)18-22-9-8-21(37-22)17-30-28(35)23-10-12-25-26(27(23)36-2)24(31-32-25)11-5-19-3-6-20(29)7-4-19;1-34-26-22(27(33)29-16-20-7-8-21(36-20)17-32-12-14-35-15-13-32)9-11-24-25(26)23(30-31-24)10-4-18-2-5-19(28)6-3-18;1-23(2,3)31-19(28)13-25-22(29)16-10-12-18-20(21(16)30-4)17(26-27-18)11-7-14-5-8-15(24)9-6-14;1-27-18-13(19(26)21-10-16(24)25)7-9-15-17(18)14(22-23-15)8-4-11-2-5-12(20)6-3-11;1-13-4-6-14(7-5-13)9-11-3-2-10(8-12)15-11/h3-12H,13-18H2,1-2H3,(H,30,35)(H,31,32);2-11H,12-17H2,1H3,(H,29,33)(H,30,31);5-12H,13H2,1-4H3,(H,25,29)(H,26,27);2-9H,10H2,1H3,(H,21,26)(H,22,23)(H,24,25);2-3H,4-9,12H2,1H3/b11-5+;10-4+;11-7+;8-4+;
InChIKeyFHGJNUIZHUHTSF-KTDHJTRMSA-N
XLogP15.52
TPSA422.51 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms146
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001998.22
LogP ≤ 515.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine?
The IUPAC name of tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine (CID 158031720) is tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine.
What is the SMILES notation for tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine?
The canonical SMILES for tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine is CN1CCN(Cc2ccc(CN)o2)CC1.COc1c(C(=O)NCC(=O)O)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCC(=O)OC(C)(C)C)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCc2ccc(CN3CCN(C)CC3)o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.COc1c(C(=O)NCc2ccc(CN3CCOCC3)o2)ccc2n[nH]c(/C=C/c3ccc(F)cc3)c12.
What is the InChIKey of tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine?
The InChIKey is FHGJNUIZHUHTSF-KTDHJTRMSA-N. The full InChI is InChI=1S/C28H30FN5O3.C27H27FN4O4.C23H24FN3O4.C19H16FN3O4.C11H19N3O/c1-33-13-15-34(16-14-33)18-22-9-8-21(37-22)17-30-28(35)23-10-12-25-26(27(23)36-2)24(31-32-25)11-5-19-3-6-20(29)7-4-19;1-34-26-22(27(33)29-16-20-7-8-21(36-20)17-32-12-14-35-15-13-32)9-11-24-25(26)23(30-31-24)10-4-18-2-5-19(28)6-3-18;1-23(2,3)31-19(28)13-25-22(29)16-10-12-18-20(21(16)30-4)17(26-27-18)11-7-14-5-8-15(24)9-6-14;1-27-18-13(19(26)21-10-16(24)25)7-9-15-17(18)14(22-23-15)8-4-11-2-5-12(20)6-3-11;1-13-4-6-14(7-5-13)9-11-3-2-10(8-12)15-11/h3-12H,13-18H2,1-2H3,(H,30,35)(H,31,32);2-11H,12-17H2,1H3,(H,29,33)(H,30,31);5-12H,13H2,1-4H3,(H,25,29)(H,26,27);2-9H,10H2,1H3,(H,21,26)(H,22,23)(H,24,25);2-3H,4-9,12H2,1H3/b11-5+;10-4+;11-7+;8-4+;.
What are the key properties of tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine?
tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine has a molecular weight of 1998.22 g/mol, XLogP of 15.52, 31 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetate;2-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2H-indazole-5-carbonyl]amino]acetic acid;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-2H-indazole-5-carboxamide;3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-2H-indazole-5-carboxamide;[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanamine is sourced from PubChem (CID 158031720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).