4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

C25H30FN7O — CID 44567975

IUPAC4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2c1CCCN2)NC#N
InChIInChI=1S/C25H30FN7O/c1-17(2)23-15-32(25(34)30-19-7-3-6-18(26)14-19)12-13-33(23)24(29-16-27)31-22-10-4-9-21-20(22)8-5-11-28-21/h3-4,6-7,9-10,14,17,23,28H,5,8,11-13,15H2,1-2H3,(H,29,31)(H,30,34)
InChIKeyLKAJXMILMHVOJW-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.12
Rot. Bonds3

About 4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 44567975) has the molecular formula C25H30FN7O and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID44567975
Molecular FormulaC25H30FN7O
Molecular Weight463.56 g/mol
Exact Mass463.25
IUPAC Name4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2c1CCCN2)NC#N
InChIInChI=1S/C25H30FN7O/c1-17(2)23-15-32(25(34)30-19-7-3-6-18(26)14-19)12-13-33(23)24(29-16-27)31-22-10-4-9-21-20(22)8-5-11-28-21/h3-4,6-7,9-10,14,17,23,28H,5,8,11-13,15H2,1-2H3,(H,29,31)(H,30,34)
InChIKeyLKAJXMILMHVOJW-UHFFFAOYSA-N
XLogP4.12
TPSA95.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (CID 44567975) is 4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is CC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2c1CCCN2)NC#N.
What is the InChIKey of 4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is LKAJXMILMHVOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O/c1-17(2)23-15-32(25(34)30-19-7-3-6-18(26)14-19)12-13-33(23)24(29-16-27)31-22-10-4-9-21-20(22)8-5-11-28-21/h3-4,6-7,9-10,14,17,23,28H,5,8,11-13,15H2,1-2H3,(H,29,31)(H,30,34).
What are the key properties of 4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(1,2,3,4-tetrahydroquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 44567975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).