N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide

C19H24ClFN4O — CID 123775639

IUPACN-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide
SMILESC/C(=N\CC1(C#N)CCOCC1)NC(=CC(C)C)c1cc(F)ncc1Cl
InChIInChI=1S/C19H24ClFN4O/c1-13(2)8-17(15-9-18(21)23-10-16(15)20)25-14(3)24-12-19(11-22)4-6-26-7-5-19/h8-10,13H,4-7,12H2,1-3H3,(H,24,25)
InChIKeyMCAXPCOGBCPFJB-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.20
Rot. Bonds5

About N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide

N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide (PubChem CID 123775639) has the molecular formula C19H24ClFN4O and a molecular weight of 378.88 g/mol. Its IUPAC name is N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide
PubChem CID123775639
Molecular FormulaC19H24ClFN4O
Molecular Weight378.88 g/mol
Exact Mass378.16
IUPAC NameN-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide
SMILESC/C(=N\CC1(C#N)CCOCC1)NC(=CC(C)C)c1cc(F)ncc1Cl
InChIInChI=1S/C19H24ClFN4O/c1-13(2)8-17(15-9-18(21)23-10-16(15)20)25-14(3)24-12-19(11-22)4-6-26-7-5-19/h8-10,13H,4-7,12H2,1-3H3,(H,24,25)
InChIKeyMCAXPCOGBCPFJB-UHFFFAOYSA-N
XLogP4.20
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(((5'-chloro-2'-fluoro-[2,4'-bipyridin]-6-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile
CID 58127182
6-(2-Amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine
CID 66955102
6-(3-chloro-4-pyridinyl)-3,6-difluoro-N-[(4-methyloxan-4-yl)methyl]-1H-pyridin-2-amine
CID 68296864
3-chloro-6-(5-chloro-2-fluoro-4-pyridinyl)-1-methyl-N-(oxan-4-ylmethyl)-2H-pyridin-2-amine
CID 123194440
N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide
CID 123205003
5-Chloro-4-[5-chloro-7-fluoro-3-methyl-8-(oxan-4-ylmethylamino)nona-4,6-dien-4-yl]pyridin-2-amine
CID 123641200
5-Chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine
CID 123794405
5-chloro-4-[1-[(4-ethyloxan-4-yl)methyl]-3-fluoro-2H-pyridin-6-yl]-2-fluoropyridine
CID 141285744
5-chloro-2-fluoro-4-[3-fluoro-1-[(4-methyloxan-4-yl)methyl]-2H-pyridin-6-yl]pyridine
CID 141285750
5-chloro-2-fluoro-4-[3-fluoro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]pyridine
CID 141285764
5-chloro-4-[3,5-dichloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine
CID 141285775
5-chloro-2-fluoro-4-[1-[(4-methyloxan-4-yl)methyl]-2H-pyridin-6-yl]pyridine
CID 141285799

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide?
The IUPAC name of N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide (CID 123775639) is N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide.
What is the SMILES notation for N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide?
The canonical SMILES for N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide is C/C(=N\CC1(C#N)CCOCC1)NC(=CC(C)C)c1cc(F)ncc1Cl.
What is the InChIKey of N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide?
The InChIKey is MCAXPCOGBCPFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O/c1-13(2)8-17(15-9-18(21)23-10-16(15)20)25-14(3)24-12-19(11-22)4-6-26-7-5-19/h8-10,13H,4-7,12H2,1-3H3,(H,24,25).
What are the key properties of N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide?
N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide has a molecular weight of 378.88 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide is sourced from PubChem (CID 123775639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).