acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide

C21H24F3N5O2 — CID 144712729

IUPACacetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESCC#N.N/C(=N\c1ccc(C(O)C(F)(F)F)cc1)c1c(NC2CCCC2)cc[nH]c1=O
InChIInChI=1S/C19H21F3N4O2.C2H3N/c20-19(21,22)16(27)11-5-7-13(8-6-11)26-17(23)15-14(9-10-24-18(15)28)25-12-3-1-2-4-12;1-2-3/h5-10,12,16,27H,1-4H2,(H2,23,26)(H2,24,25,28);1H3
InChIKeyZMIWCTOKGGKFPP-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.89
Rot. Bonds5

About acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide

acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144712729) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Nameacetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID144712729
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Nameacetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESCC#N.N/C(=N\c1ccc(C(O)C(F)(F)F)cc1)c1c(NC2CCCC2)cc[nH]c1=O
InChIInChI=1S/C19H21F3N4O2.C2H3N/c20-19(21,22)16(27)11-5-7-13(8-6-11)26-17(23)15-14(9-10-24-18(15)28)25-12-3-1-2-4-12;1-2-3/h5-10,12,16,27H,1-4H2,(H2,23,26)(H2,24,25,28);1H3
InChIKeyZMIWCTOKGGKFPP-UHFFFAOYSA-N
XLogP3.89
TPSA127.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide (CID 144712729) is acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide is CC#N.N/C(=N\c1ccc(C(O)C(F)(F)F)cc1)c1c(NC2CCCC2)cc[nH]c1=O.
What is the InChIKey of acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is ZMIWCTOKGGKFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2.C2H3N/c20-19(21,22)16(27)11-5-7-13(8-6-11)26-17(23)15-14(9-10-24-18(15)28)25-12-3-1-2-4-12;1-2-3/h5-10,12,16,27H,1-4H2,(H2,23,26)(H2,24,25,28);1H3.
What are the key properties of acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide?
acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 435.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144712729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).