acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

C27H31FN8O3 — CID 159024960

IUPACacetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(=O)O.CC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2nc(N)ccc12)NC#N
InChIInChI=1S/C25H27FN8O.C2H4O2/c1-16(2)22-14-33(25(35)30-18-6-3-5-17(26)13-18)11-12-34(22)24(29-15-27)32-21-8-4-7-20-19(21)9-10-23(28)31-20;1-2(3)4/h3-10,13,16,22H,11-12,14H2,1-2H3,(H2,28,31)(H,29,32)(H,30,35);1H3,(H,3,4)
InChIKeyZJTLQTMWLUGYBG-UHFFFAOYSA-N
MW534.60 g/mol
LogP3.98
Rot. Bonds3

About acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 159024960) has the molecular formula C27H31FN8O3 and a molecular weight of 534.60 g/mol. Its IUPAC name is acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Nameacetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID159024960
Molecular FormulaC27H31FN8O3
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Nameacetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(=O)O.CC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2nc(N)ccc12)NC#N
InChIInChI=1S/C25H27FN8O.C2H4O2/c1-16(2)22-14-33(25(35)30-18-6-3-5-17(26)13-18)11-12-34(22)24(29-15-27)32-21-8-4-7-20-19(21)9-10-23(28)31-20;1-2(3)4/h3-10,13,16,22H,11-12,14H2,1-2H3,(H2,28,31)(H,29,32)(H,30,35);1H3,(H,3,4)
InChIKeyZJTLQTMWLUGYBG-UHFFFAOYSA-N
XLogP3.98
TPSA159.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (CID 159024960) is acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is CC(=O)O.CC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2nc(N)ccc12)NC#N.
What is the InChIKey of acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is ZJTLQTMWLUGYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O.C2H4O2/c1-16(2)22-14-33(25(35)30-18-6-3-5-17(26)13-18)11-12-34(22)24(29-15-27)32-21-8-4-7-20-19(21)9-10-23(28)31-20;1-2(3)4/h3-10,13,16,22H,11-12,14H2,1-2H3,(H2,28,31)(H,29,32)(H,30,35);1H3,(H,3,4).
What are the key properties of acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 3.98, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 159024960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).