N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide

C18H20ClFN4O — CID 123205003

IUPACN-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide
SMILESC=C/C(=N\CC1(C#N)CCOCC1)NC(=CC)c1cc(F)ncc1Cl
InChIInChI=1S/C18H20ClFN4O/c1-3-15(13-9-16(20)22-10-14(13)19)24-17(4-2)23-12-18(11-21)5-7-25-8-6-18/h3-4,9-10H,2,5-8,12H2,1H3,(H,23,24)
InChIKeyOFRNISFDTFGGEM-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.73
Rot. Bonds5

About N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide

N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide (PubChem CID 123205003) has the molecular formula C18H20ClFN4O and a molecular weight of 362.84 g/mol. Its IUPAC name is N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide
PubChem CID123205003
Molecular FormulaC18H20ClFN4O
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC NameN-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide
SMILESC=C/C(=N\CC1(C#N)CCOCC1)NC(=CC)c1cc(F)ncc1Cl
InChIInChI=1S/C18H20ClFN4O/c1-3-15(13-9-16(20)22-10-14(13)19)24-17(4-2)23-12-18(11-21)5-7-25-8-6-18/h3-4,9-10H,2,5-8,12H2,1H3,(H,23,24)
InChIKeyOFRNISFDTFGGEM-UHFFFAOYSA-N
XLogP3.73
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.73
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
4-((5'-chloro-2',5-difluoro-2,4'-bipyridin-6-yl-amino)methyl)tetrahydro-2H-pyran-4-carbonitrile
CID 58127161
5'-chloro-5-fluoro-N6-((4-methyltetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 58284493
5'-chloro-N6-((4-ethyltetrahydro-2H-pyran-4-yl)methyl)-5-fluoro-2,4'-bipyridine-2',6-diamine
CID 58284808
6-(2-Amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine
CID 66955102
4-[[[3-Chloro-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 68054769
4-[[[2-(5-Chloro-2-fluoro-4-pyridinyl)pyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile
CID 68276198
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
4-[[[6-[5-Chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 123598919
N-[1-(5-chloro-2-fluoro-4-pyridinyl)-3-methylbut-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]ethanimidamide
CID 123775639
4-[[5-[5-Chloro-2-(cyclohexylamino)-4-pyridinyl]-2-fluoroanilino]methyl]oxane-4-carbonitrile
CID 123923473

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide?
The IUPAC name of N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide (CID 123205003) is N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide.
What is the SMILES notation for N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide?
The canonical SMILES for N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide is C=C/C(=N\CC1(C#N)CCOCC1)NC(=CC)c1cc(F)ncc1Cl.
What is the InChIKey of N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide?
The InChIKey is OFRNISFDTFGGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O/c1-3-15(13-9-16(20)22-10-14(13)19)24-17(4-2)23-12-18(11-21)5-7-25-8-6-18/h3-4,9-10H,2,5-8,12H2,1H3,(H,23,24).
What are the key properties of N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide?
N-[1-(5-chloro-2-fluoro-4-pyridinyl)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide has a molecular weight of 362.84 g/mol, XLogP of 3.73, 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)prop-1-enyl]-N'-[(4-cyanooxan-4-yl)methyl]prop-2-enimidamide is sourced from PubChem (CID 123205003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).