acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

C24H31F2N5O2 — CID 144713181

IUPACacetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#C.C#N.CCCC(CCC)Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(O)C(F)F)cc1
InChIInChI=1S/C21H28F2N4O2.C2H2.CHN/c1-3-5-14(6-4-2)26-16-11-12-25-21(29)17(16)20(24)27-15-9-7-13(8-10-15)18(28)19(22)23;2*1-2/h7-12,14,18-19,28H,3-6H2,1-2H3,(H2,24,27)(H2,25,26,29);1-2H;1H
InChIKeyCJLIERDZIFVDGJ-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.48
Rot. Bonds10

About acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (PubChem CID 144713181) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.

Molecular Properties

Compound Nameacetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
PubChem CID144713181
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nameacetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#C.C#N.CCCC(CCC)Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(O)C(F)F)cc1
InChIInChI=1S/C21H28F2N4O2.C2H2.CHN/c1-3-5-14(6-4-2)26-16-11-12-25-21(29)17(16)20(24)27-15-9-7-13(8-10-15)18(28)19(22)23;2*1-2/h7-12,14,18-19,28H,3-6H2,1-2H3,(H2,24,27)(H2,25,26,29);1-2H;1H
InChIKeyCJLIERDZIFVDGJ-UHFFFAOYSA-N
XLogP4.48
TPSA127.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.48
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;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The IUPAC name of acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (CID 144713181) is acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.
What is the SMILES notation for acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The canonical SMILES for acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is C#C.C#N.CCCC(CCC)Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(O)C(F)F)cc1.
What is the InChIKey of acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The InChIKey is CJLIERDZIFVDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2.C2H2.CHN/c1-3-5-14(6-4-2)26-16-11-12-25-21(29)17(16)20(24)27-15-9-7-13(8-10-15)18(28)19(22)23;2*1-2/h7-12,14,18-19,28H,3-6H2,1-2H3,(H2,24,27)(H2,25,26,29);1-2H;1H.
What are the key properties of acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile has a molecular weight of 459.54 g/mol, XLogP of 4.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is sourced from PubChem (CID 144713181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).