methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine

C46H55F2N9O5 — CID 158318511

IUPACmethyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine
SMILESCN1CCNCC1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc3c2ccn3C)c(F)c1.COC(=O)c1ccc(CNc2cccc3c2cnn3C)c(F)c1
InChIInChI=1S/C24H27FN4O3.C17H16FN3O2.C5H12N2/c1-26-11-13-28(14-12-26)24(31)29(22-6-4-5-21-19(22)9-10-27(21)2)16-18-8-7-17(15-20(18)25)23(30)32-3;1-21-16-5-3-4-15(13(16)10-20-21)19-9-12-7-6-11(8-14(12)18)17(22)23-2;1-7-4-2-6-3-5-7/h4-10,15H,11-14,16H2,1-3H3;3-8,10,19H,9H2,1-2H3;6H,2-5H2,1H3
InChIKeyGOOBLJOHUFOPGD-UHFFFAOYSA-N
MW852.00 g/mol
LogP6.11
Rot. Bonds8

About methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine

methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine (PubChem CID 158318511) has the molecular formula C46H55F2N9O5 and a molecular weight of 852.00 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine
PubChem CID158318511
Molecular FormulaC46H55F2N9O5
Molecular Weight852.00 g/mol
Exact Mass851.43
IUPAC Namemethyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine
SMILESCN1CCNCC1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc3c2ccn3C)c(F)c1.COC(=O)c1ccc(CNc2cccc3c2cnn3C)c(F)c1
InChIInChI=1S/C24H27FN4O3.C17H16FN3O2.C5H12N2/c1-26-11-13-28(14-12-26)24(31)29(22-6-4-5-21-19(22)9-10-27(21)2)16-18-8-7-17(15-20(18)25)23(30)32-3;1-21-16-5-3-4-15(13(16)10-20-21)19-9-12-7-6-11(8-14(12)18)17(22)23-2;1-7-4-2-6-3-5-7/h4-10,15H,11-14,16H2,1-3H3;3-8,10,19H,9H2,1-2H3;6H,2-5H2,1H3
InChIKeyGOOBLJOHUFOPGD-UHFFFAOYSA-N
XLogP6.11
TPSA129.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.00
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate
CID 20817301
Methyl 4-[[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-methoxycarbonylamino]methyl]benzoate
CID 69256688
Methyl 6-[[methoxycarbonyl-[1,1,3-triamino-3-[1-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]ethenylimino]prop-1-en-2-yl]amino]methyl]naphthalene-2-carboxylate
CID 69256873
[4-(piperazin-1-ylmethyl)benzoyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 139533141
Methyl 4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoate
CID 140122371
Methyl 4-[4-[[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]methyl]piperidin-1-yl]benzoate
CID 140122382
Methyl 3-fluoro-4-[[(1-methylindazol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate
CID 140317871
Methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate
CID 140894260
Methyl 4-[[2,7-diazaspiro[3.5]nonane-7-carbonyl-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
CID 140894331
Methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
CID 140894467
methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
CID 140894489
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(1-methylindol-4-yl)piperazine-1-carboxamide
CID 140894703

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine?
The IUPAC name of methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine (CID 158318511) is methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine.
What is the SMILES notation for methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine?
The canonical SMILES for methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine is CN1CCNCC1.COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2cccc3c2ccn3C)c(F)c1.COC(=O)c1ccc(CNc2cccc3c2cnn3C)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine?
The InChIKey is GOOBLJOHUFOPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3.C17H16FN3O2.C5H12N2/c1-26-11-13-28(14-12-26)24(31)29(22-6-4-5-21-19(22)9-10-27(21)2)16-18-8-7-17(15-20(18)25)23(30)32-3;1-21-16-5-3-4-15(13(16)10-20-21)19-9-12-7-6-11(8-14(12)18)17(22)23-2;1-7-4-2-6-3-5-7/h4-10,15H,11-14,16H2,1-3H3;3-8,10,19H,9H2,1-2H3;6H,2-5H2,1H3.
What are the key properties of methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine?
methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine has a molecular weight of 852.00 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[(1-methylindazol-4-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindol-4-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate;1-methylpiperazine is sourced from PubChem (CID 158318511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).