acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile

C26H31F3N6O — CID 144713135

IUPACacetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#C.C#N.N/C(=N\c1ccc(C2(C(F)(F)F)CCCCN2)cc1)c1c(NC2CCCC2)cc[nH]c1=O
InChIInChI=1S/C23H28F3N5O.C2H2.CHN/c24-23(25,26)22(12-3-4-13-29-22)15-7-9-17(10-8-15)31-20(27)19-18(11-14-28-21(19)32)30-16-5-1-2-6-16;2*1-2/h7-11,14,16,29H,1-6,12-13H2,(H2,27,31)(H2,28,30,32);1-2H;1H
InChIKeyWFBCUGUZAFDKDI-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.69
Rot. Bonds5

About acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile

acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile (PubChem CID 144713135) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile.

Molecular Properties

Compound Nameacetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile
PubChem CID144713135
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC Nameacetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#C.C#N.N/C(=N\c1ccc(C2(C(F)(F)F)CCCCN2)cc1)c1c(NC2CCCC2)cc[nH]c1=O
InChIInChI=1S/C23H28F3N5O.C2H2.CHN/c24-23(25,26)22(12-3-4-13-29-22)15-7-9-17(10-8-15)31-20(27)19-18(11-14-28-21(19)32)30-16-5-1-2-6-16;2*1-2/h7-11,14,16,29H,1-6,12-13H2,(H2,27,31)(H2,28,30,32);1-2H;1H
InChIKeyWFBCUGUZAFDKDI-UHFFFAOYSA-N
XLogP4.69
TPSA119.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.69
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile?
The IUPAC name of acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile (CID 144713135) is acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile.
What is the SMILES notation for acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile?
The canonical SMILES for acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile is C#C.C#N.N/C(=N\c1ccc(C2(C(F)(F)F)CCCCN2)cc1)c1c(NC2CCCC2)cc[nH]c1=O.
What is the InChIKey of acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile?
The InChIKey is WFBCUGUZAFDKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O.C2H2.CHN/c24-23(25,26)22(12-3-4-13-29-22)15-7-9-17(10-8-15)31-20(27)19-18(11-14-28-21(19)32)30-16-5-1-2-6-16;2*1-2/h7-11,14,16,29H,1-6,12-13H2,(H2,27,31)(H2,28,30,32);1-2H;1H.
What are the key properties of acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile?
acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile has a molecular weight of 500.57 g/mol, XLogP of 4.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile is sourced from PubChem (CID 144713135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).