(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

C25H26FN7O — CID 59689576

IUPAC(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)[C@H]1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2ncccc12)NC#N
InChIInChI=1S/C25H26FN7O/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/h3-11,14,17,23H,12-13,15H2,1-2H3,(H,29,31)(H,30,34)/t23-/m1/s1
InChIKeyHHJDUHMAOAHMOS-HSZRJFAPSA-N
MW459.53 g/mol
LogP4.31
Rot. Bonds3

About (3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide

(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689576) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is (3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689576
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)[C@H]1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2ncccc12)NC#N
InChIInChI=1S/C25H26FN7O/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/h3-11,14,17,23H,12-13,15H2,1-2H3,(H,29,31)(H,30,34)/t23-/m1/s1
InChIKeyHHJDUHMAOAHMOS-HSZRJFAPSA-N
XLogP4.31
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.31
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

4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689603
acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 159024960
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
N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide
CID 59690075
ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 59690345
4-(6-chloro-2-pyridinyl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690036
(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689780
4-(6-bromopyridazin-3-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689714
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
N-(3-fluorophenyl)-4-[N'-(2-methoxyphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 89290875

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide (CID 59689576) is (3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is CC(C)[C@H]1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/c1cccc2ncccc12)NC#N.
What is the InChIKey of (3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is HHJDUHMAOAHMOS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26FN7O/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/h3-11,14,17,23H,12-13,15H2,1-2H3,(H,29,31)(H,30,34)/t23-/m1/s1.
What are the key properties of (3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide?
(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).