methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate

C24H28FN5O3 — CID 140894467

IUPACmethyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cc2F)c2ccc3cnn(C)c3c2)CC1
InChIInChI=1S/C24H28FN5O3/c1-4-28-9-11-29(12-10-28)24(32)30(20-8-7-18-15-26-27(2)22(18)14-20)16-19-6-5-17(13-21(19)25)23(31)33-3/h5-8,13-15H,4,9-12,16H2,1-3H3
InChIKeyFGGXGUQHCVSPTF-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.26
Rot. Bonds5

About methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate

methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate (PubChem CID 140894467) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
PubChem CID140894467
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Namemethyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cc2F)c2ccc3cnn(C)c3c2)CC1
InChIInChI=1S/C24H28FN5O3/c1-4-28-9-11-29(12-10-28)24(32)30(20-8-7-18-15-26-27(2)22(18)14-20)16-19-6-5-17(13-21(19)25)23(31)33-3/h5-8,13-15H,4,9-12,16H2,1-3H3
InChIKeyFGGXGUQHCVSPTF-UHFFFAOYSA-N
XLogP3.26
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate (CID 140894467) is methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate is CCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cc2F)c2ccc3cnn(C)c3c2)CC1.
What is the InChIKey of methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
The InChIKey is FGGXGUQHCVSPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-4-28-9-11-29(12-10-28)24(32)30(20-8-7-18-15-26-27(2)22(18)14-20)16-19-6-5-17(13-21(19)25)23(31)33-3/h5-8,13-15H,4,9-12,16H2,1-3H3.
What are the key properties of methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate has a molecular weight of 453.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-ethylpiperazine-1-carbonyl)-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 140894467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).