methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine

C45H52F2N8O5 — CID 161197771

IUPACmethyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine
SMILESC1CCNCC1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc3cnn(C)c23)c(F)c1.COC(=O)c1ccc(CNc2cccc3cnn(C)c23)c(F)c1
InChIInChI=1S/C23H25FN4O3.C17H16FN3O2.C5H11N/c1-26-21-17(14-25-26)7-6-8-20(21)28(23(30)27-11-4-3-5-12-27)15-18-10-9-16(13-19(18)24)22(29)31-2;1-21-16-13(10-20-21)4-3-5-15(16)19-9-12-7-6-11(8-14(12)18)17(22)23-2;1-2-4-6-5-3-1/h6-10,13-14H,3-5,11-12,15H2,1-2H3;3-8,10,19H,9H2,1-2H3;6H,1-5H2
InChIKeyUUOPHPVEEWAUHL-UHFFFAOYSA-N
MW822.96 g/mol
LogP7.98
Rot. Bonds8

About methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine

methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine (PubChem CID 161197771) has the molecular formula C45H52F2N8O5 and a molecular weight of 822.96 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine
PubChem CID161197771
Molecular FormulaC45H52F2N8O5
Molecular Weight822.96 g/mol
Exact Mass822.40
IUPAC Namemethyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine
SMILESC1CCNCC1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc3cnn(C)c23)c(F)c1.COC(=O)c1ccc(CNc2cccc3cnn(C)c23)c(F)c1
InChIInChI=1S/C23H25FN4O3.C17H16FN3O2.C5H11N/c1-26-21-17(14-25-26)7-6-8-20(21)28(23(30)27-11-4-3-5-12-27)15-18-10-9-16(13-19(18)24)22(29)31-2;1-21-16-13(10-20-21)4-3-5-15(16)19-9-12-7-6-11(8-14(12)18)17(22)23-2;1-2-4-6-5-3-1/h6-10,13-14H,3-5,11-12,15H2,1-2H3;3-8,10,19H,9H2,1-2H3;6H,1-5H2
InChIKeyUUOPHPVEEWAUHL-UHFFFAOYSA-N
XLogP7.98
TPSA135.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.96
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine?
The IUPAC name of methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine (CID 161197771) is methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine.
What is the SMILES notation for methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine?
The canonical SMILES for methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine is C1CCNCC1.COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc3cnn(C)c23)c(F)c1.COC(=O)c1ccc(CNc2cccc3cnn(C)c23)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine?
The InChIKey is UUOPHPVEEWAUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3.C17H16FN3O2.C5H11N/c1-26-21-17(14-25-26)7-6-8-20(21)28(23(30)27-11-4-3-5-12-27)15-18-10-9-16(13-19(18)24)22(29)31-2;1-21-16-13(10-20-21)4-3-5-15(16)19-9-12-7-6-11(8-14(12)18)17(22)23-2;1-2-4-6-5-3-1/h6-10,13-14H,3-5,11-12,15H2,1-2H3;3-8,10,19H,9H2,1-2H3;6H,1-5H2.
What are the key properties of methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine?
methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine has a molecular weight of 822.96 g/mol, XLogP of 7.98, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[(1-methylindazol-7-yl)amino]methyl]benzoate;methyl 3-fluoro-4-[[(1-methylindazol-7-yl)-(piperidine-1-carbonyl)amino]methyl]benzoate;piperidine is sourced from PubChem (CID 161197771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).