lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine

C43H49F6LiN10O5 — CID 157358309

IUPAClithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine
SMILESC.CN1CCN(c2n[nH]c3cc(C(=O)NCc4ccc(OC(F)(F)F)cc4)ccc23)CC1.CN1CCN(c2n[nH]c3cc(C(=O)[O-])ccc23)CC1.NCc1ccc(OC(F)(F)F)cc1.[Li+]
InChIInChI=1S/C21H22F3N5O2.C13H16N4O2.C8H8F3NO.CH4.Li/c1-28-8-10-29(11-9-28)19-17-7-4-15(12-18(17)26-27-19)20(30)25-13-14-2-5-16(6-3-14)31-21(22,23)24;1-16-4-6-17(7-5-16)12-10-3-2-9(13(18)19)8-11(10)14-15-12;9-8(10,11)13-7-3-1-6(5-12)2-4-7;;/h2-7,12H,8-11,13H2,1H3,(H,25,30)(H,26,27);2-3,8H,4-7H2,1H3,(H,14,15)(H,18,19);1-4H,5,12H2;1H4;/q;;;;+1/p-1
InChIKeyUVGHKXFOCILQAJ-UHFFFAOYSA-M
MW906.86 g/mol
LogP2.51
Rot. Bonds9

About lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine

lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 157358309) has the molecular formula C43H49F6LiN10O5 and a molecular weight of 906.86 g/mol. Its IUPAC name is lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Namelithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID157358309
Molecular FormulaC43H49F6LiN10O5
Molecular Weight906.86 g/mol
Exact Mass906.40
IUPAC Namelithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine
SMILESC.CN1CCN(c2n[nH]c3cc(C(=O)NCc4ccc(OC(F)(F)F)cc4)ccc23)CC1.CN1CCN(c2n[nH]c3cc(C(=O)[O-])ccc23)CC1.NCc1ccc(OC(F)(F)F)cc1.[Li+]
InChIInChI=1S/C21H22F3N5O2.C13H16N4O2.C8H8F3NO.CH4.Li/c1-28-8-10-29(11-9-28)19-17-7-4-15(12-18(17)26-27-19)20(30)25-13-14-2-5-16(6-3-14)31-21(22,23)24;1-16-4-6-17(7-5-16)12-10-3-2-9(13(18)19)8-11(10)14-15-12;9-8(10,11)13-7-3-1-6(5-12)2-4-7;;/h2-7,12H,8-11,13H2,1H3,(H,25,30)(H,26,27);2-3,8H,4-7H2,1H3,(H,14,15)(H,18,19);1-4H,5,12H2;1H4;/q;;;;+1/p-1
InChIKeyUVGHKXFOCILQAJ-UHFFFAOYSA-M
XLogP2.51
TPSA184.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.86
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine with MolForge

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Related Compounds

bis(4-(4-methylpiperazin-1-yl)-N-[6-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethoxy]-1H-indazol-3-yl]benzamide);oxalic acid
CID 176028523
[4-[(1H-indazol-3-ylamino)methyl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
CID 172454025
[4-[(1H-indazol-3-ylamino)methyl]phenyl]-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 172462701
[4-[(1H-indazol-3-ylamino)methyl]phenyl]-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 172471638
3-(4-Methyl-piperazin-1-yl)-1H-indazole-6-carboxylic acid 4-trifluoromethoxy-benzylamide
CID 24987623
1-Methyl-3-(4-methyl-piperazin-1-yl)-1H-indazole-6-carboxylic acid 4-trifluoromethoxy-benzylamide
CID 24988373
3-[(2-Dimethylamino-ethyl)-methyl-amino]-1H-indazole-6-carboxylic acid 4-trifluoromethoxy-benzylamide
CID 24988377
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-indazol-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118635993
methyl 3-[[4-(trifluoromethoxy)benzoyl]amino]-1H-indazole-6-carboxylate
CID 142438315
lithium;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;1-methyl-3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]indazole-6-carboxamide;[4-(trifluoromethyl)phenyl]methanamine
CID 157683849
lithium;3-[2-(dimethylamino)ethyl-methylamino]-1H-indazole-6-carboxylate;3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine
CID 158446516
lithium;3-[2-(dimethylamino)ethyl-methylamino]-1H-indazole-6-carboxylate;3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-6-carboxamide;methane;[4-(trifluoromethyl)phenyl]methanamine
CID 159162018

Frequently Asked Questions

What is the IUPAC name of lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine (CID 157358309) is lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine is C.CN1CCN(c2n[nH]c3cc(C(=O)NCc4ccc(OC(F)(F)F)cc4)ccc23)CC1.CN1CCN(c2n[nH]c3cc(C(=O)[O-])ccc23)CC1.NCc1ccc(OC(F)(F)F)cc1.[Li+].
What is the InChIKey of lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is UVGHKXFOCILQAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22F3N5O2.C13H16N4O2.C8H8F3NO.CH4.Li/c1-28-8-10-29(11-9-28)19-17-7-4-15(12-18(17)26-27-19)20(30)25-13-14-2-5-16(6-3-14)31-21(22,23)24;1-16-4-6-17(7-5-16)12-10-3-2-9(13(18)19)8-11(10)14-15-12;9-8(10,11)13-7-3-1-6(5-12)2-4-7;;/h2-7,12H,8-11,13H2,1H3,(H,25,30)(H,26,27);2-3,8H,4-7H2,1H3,(H,14,15)(H,18,19);1-4H,5,12H2;1H4;/q;;;;+1/p-1.
What are the key properties of lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine?
lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 906.86 g/mol, XLogP of 2.51, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 157358309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).