benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride

C83H110ClF4N21O11 — CID 159038905

IUPACbenzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride
SMILESCN(N)C(=O)CN(C)C(=O)OC(C)(C)C.CN(N)C(=O)OC(C)(C)C.CN(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.CNNC(=O)OCc1ccccc1.CN[C@H](c1nc(-c2cc(F)c3n[nH]c(/C=C/c4ccc(F)cc4)c3c2)n[nH]1)C(C)C.Cl.Fc1ccc(/C=C/c2[nH]nc3c(F)cc(-c4n[nH]c(CN5CCCCC5)n4)cc23)cc1
InChIInChI=1S/C23H22F2N6.C22H22F2N6.C14H20N2O4.C9H19N3O3.C9H12N2O2.C6H14N2O2.ClH/c24-17-7-4-15(5-8-17)6-9-20-18-12-16(13-19(25)22(18)29-27-20)23-26-21(28-30-23)14-31-10-2-1-3-11-31;1-12(2)19(25-3)22-26-21(29-30-22)14-10-16-18(27-28-20(16)17(24)11-14)9-6-13-4-7-15(23)8-5-13;1-14(2,3)20-13(18)16(4)15-12(17)19-10-11-8-6-5-7-9-11;1-9(2,3)15-8(14)11(4)6-7(13)12(5)10;1-10-11-9(12)13-7-8-5-3-2-4-6-8;1-6(2,3)10-5(9)8(4)7;/h4-9,12-13H,1-3,10-11,14H2,(H,27,29)(H,26,28,30);4-12,19,25H,1-3H3,(H,27,28)(H,26,29,30);5-9H,10H2,1-4H3,(H,15,17);6,10H2,1-5H3;2-6,10H,7H2,1H3,(H,11,12);7H2,1-4H3;1H/b2*9-6+;;;;;/t;19-;;;;;/m.0...../s1
InChIKeyVLPWAYHLFCVONP-QDOJCKOASA-N
MW1689.37 g/mol
LogP14.57
Rot. Bonds18

About benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride

benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride (PubChem CID 159038905) has the molecular formula C83H110ClF4N21O11 and a molecular weight of 1689.37 g/mol. Its IUPAC name is benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride.

Molecular Properties

Compound Namebenzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride
PubChem CID159038905
Molecular FormulaC83H110ClF4N21O11
Molecular Weight1689.37 g/mol
Exact Mass1687.83
IUPAC Namebenzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride
SMILESCN(N)C(=O)CN(C)C(=O)OC(C)(C)C.CN(N)C(=O)OC(C)(C)C.CN(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.CNNC(=O)OCc1ccccc1.CN[C@H](c1nc(-c2cc(F)c3n[nH]c(/C=C/c4ccc(F)cc4)c3c2)n[nH]1)C(C)C.Cl.Fc1ccc(/C=C/c2[nH]nc3c(F)cc(-c4n[nH]c(CN5CCCCC5)n4)cc23)cc1
InChIInChI=1S/C23H22F2N6.C22H22F2N6.C14H20N2O4.C9H19N3O3.C9H12N2O2.C6H14N2O2.ClH/c24-17-7-4-15(5-8-17)6-9-20-18-12-16(13-19(25)22(18)29-27-20)23-26-21(28-30-23)14-31-10-2-1-3-11-31;1-12(2)19(25-3)22-26-21(29-30-22)14-10-16-18(27-28-20(16)17(24)11-14)9-6-13-4-7-15(23)8-5-13;1-14(2,3)20-13(18)16(4)15-12(17)19-10-11-8-6-5-7-9-11;1-9(2,3)15-8(14)11(4)6-7(13)12(5)10;1-10-11-9(12)13-7-8-5-3-2-4-6-8;1-6(2,3)10-5(9)8(4)7;/h4-9,12-13H,1-3,10-11,14H2,(H,27,29)(H,26,28,30);4-12,19,25H,1-3H3,(H,27,28)(H,26,29,30);5-9H,10H2,1-4H3,(H,15,17);6,10H2,1-5H3;2-6,10H,7H2,1H3,(H,11,12);7H2,1-4H3;1H/b2*9-6+;;;;;/t;19-;;;;;/m.0...../s1
InChIKeyVLPWAYHLFCVONP-QDOJCKOASA-N
XLogP14.57
TPSA405.43 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001689.37
LogP ≤ 514.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride?
The IUPAC name of benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride (CID 159038905) is benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride.
What is the SMILES notation for benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride?
The canonical SMILES for benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride is CN(N)C(=O)CN(C)C(=O)OC(C)(C)C.CN(N)C(=O)OC(C)(C)C.CN(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.CNNC(=O)OCc1ccccc1.CN[C@H](c1nc(-c2cc(F)c3n[nH]c(/C=C/c4ccc(F)cc4)c3c2)n[nH]1)C(C)C.Cl.Fc1ccc(/C=C/c2[nH]nc3c(F)cc(-c4n[nH]c(CN5CCCCC5)n4)cc23)cc1.
What is the InChIKey of benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride?
The InChIKey is VLPWAYHLFCVONP-QDOJCKOASA-N. The full InChI is InChI=1S/C23H22F2N6.C22H22F2N6.C14H20N2O4.C9H19N3O3.C9H12N2O2.C6H14N2O2.ClH/c24-17-7-4-15(5-8-17)6-9-20-18-12-16(13-19(25)22(18)29-27-20)23-26-21(28-30-23)14-31-10-2-1-3-11-31;1-12(2)19(25-3)22-26-21(29-30-22)14-10-16-18(27-28-20(16)17(24)11-14)9-6-13-4-7-15(23)8-5-13;1-14(2,3)20-13(18)16(4)15-12(17)19-10-11-8-6-5-7-9-11;1-9(2,3)15-8(14)11(4)6-7(13)12(5)10;1-10-11-9(12)13-7-8-5-3-2-4-6-8;1-6(2,3)10-5(9)8(4)7;/h4-9,12-13H,1-3,10-11,14H2,(H,27,29)(H,26,28,30);4-12,19,25H,1-3H3,(H,27,28)(H,26,29,30);5-9H,10H2,1-4H3,(H,15,17);6,10H2,1-5H3;2-6,10H,7H2,1H3,(H,11,12);7H2,1-4H3;1H/b2*9-6+;;;;;/t;19-;;;;;/m.0...../s1.
What are the key properties of benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride?
benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride has a molecular weight of 1689.37 g/mol, XLogP of 14.57, 18 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(methylamino)carbamate;tert-butyl N-[2-[amino(methyl)amino]-2-oxoethyl]-N-methylcarbamate;tert-butyl N-amino-N-methylcarbamate;tert-butyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate;(1S)-1-[3-[7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]-N,2-dimethylpropan-1-amine;7-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[5-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-2H-indazole;hydrochloride is sourced from PubChem (CID 159038905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).