methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate

C23H26FN5O3 — CID 140894260

IUPACmethyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc3cnn(C)c3c2)c(F)c1
InChIInChI=1S/C23H26FN5O3/c1-26-8-10-28(11-9-26)23(31)29(19-7-6-17-14-25-27(2)21(17)13-19)15-18-5-4-16(12-20(18)24)22(30)32-3/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyYBMWXZMCXDHSOY-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.87
Rot. Bonds4

About methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate

methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate (PubChem CID 140894260) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate
PubChem CID140894260
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Namemethyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc3cnn(C)c3c2)c(F)c1
InChIInChI=1S/C23H26FN5O3/c1-26-8-10-28(11-9-26)23(31)29(19-7-6-17-14-25-27(2)21(17)13-19)15-18-5-4-16(12-20(18)24)22(30)32-3/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyYBMWXZMCXDHSOY-UHFFFAOYSA-N
XLogP2.87
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate (CID 140894260) is methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc3cnn(C)c3c2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate?
The InChIKey is YBMWXZMCXDHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-26-8-10-28(11-9-26)23(31)29(19-7-6-17-14-25-27(2)21(17)13-19)15-18-5-4-16(12-20(18)24)22(30)32-3/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate?
methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate has a molecular weight of 439.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 140894260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).