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

C26H28FN7O — CID 59689603

IUPAC4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc2c(/N=C(\NC#N)N3CCN(C(=O)Nc4cccc(F)c4)CC3C(C)C)cccc2n1
InChIInChI=1S/C26H28FN7O/c1-17(2)24-15-33(26(35)31-20-7-4-6-19(27)14-20)12-13-34(24)25(29-16-28)32-23-9-5-8-22-21(23)11-10-18(3)30-22/h4-11,14,17,24H,12-13,15H2,1-3H3,(H,29,32)(H,31,35)
InChIKeyPSXLUNMIYVLRKG-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.61
Rot. Bonds3

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

4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689603) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689603
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc2c(/N=C(\NC#N)N3CCN(C(=O)Nc4cccc(F)c4)CC3C(C)C)cccc2n1
InChIInChI=1S/C26H28FN7O/c1-17(2)24-15-33(26(35)31-20-7-4-6-19(27)14-20)12-13-34(24)25(29-16-28)32-23-9-5-8-22-21(23)11-10-18(3)30-22/h4-11,14,17,24H,12-13,15H2,1-3H3,(H,29,32)(H,31,35)
InChIKeyPSXLUNMIYVLRKG-UHFFFAOYSA-N
XLogP4.61
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
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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Related Compounds

acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 159024960
(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689576
N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689938
4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689775
4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide
CID 59690286
4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689949
4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59690268
4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690420
N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 89290875
4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689922
N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689677
ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 59690345

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (CID 59689603) is 4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is Cc1ccc2c(/N=C(\NC#N)N3CCN(C(=O)Nc4cccc(F)c4)CC3C(C)C)cccc2n1.
What is the InChIKey of 4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is PSXLUNMIYVLRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-17(2)24-15-33(26(35)31-20-7-4-6-19(27)14-20)12-13-34(24)25(29-16-28)32-23-9-5-8-22-21(23)11-10-18(3)30-22/h4-11,14,17,24H,12-13,15H2,1-3H3,(H,29,32)(H,31,35).
What are the key properties of 4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).