N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide

C13H10ClFN4O2 — CID 104786390

IUPACN-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide
SMILESN/C(=N/O)c1ccc(Cl)c(NC(=O)c2cncc(F)c2)c1
InChIInChI=1S/C13H10ClFN4O2/c14-10-2-1-7(12(16)19-21)4-11(10)18-13(20)8-3-9(15)6-17-5-8/h1-6,21H,(H2,16,19)(H,18,20)
InChIKeyKYTFIFDDABDUNZ-UHFFFAOYSA-N
MW308.70 g/mol
LogP2.22
Rot. Bonds3

About N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide

N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide (PubChem CID 104786390) has the molecular formula C13H10ClFN4O2 and a molecular weight of 308.70 g/mol. Its IUPAC name is N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide
PubChem CID104786390
Molecular FormulaC13H10ClFN4O2
Molecular Weight308.70 g/mol
Exact Mass308.05
IUPAC NameN-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide
SMILESN/C(=N/O)c1ccc(Cl)c(NC(=O)c2cncc(F)c2)c1
InChIInChI=1S/C13H10ClFN4O2/c14-10-2-1-7(12(16)19-21)4-11(10)18-13(20)8-3-9(15)6-17-5-8/h1-6,21H,(H2,16,19)(H,18,20)
InChIKeyKYTFIFDDABDUNZ-UHFFFAOYSA-N
XLogP2.22
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.70
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-3-carboxamide
CID 104786337
N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide
CID 104786385
5-fluoro-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-3-carboxamide
CID 104786338
N-(3-amino-2-chlorophenyl)-5-fluoropyridine-3-carboxamide
CID 114270026
N-(2-chloro-5-methylphenyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 107637344
N-[5-carbamoyl-2-(dimethylamino)phenyl]-5-fluoropyridine-3-carboxamide
CID 75468791
3-[(5-bromopyridine-3-carbonyl)amino]-4-chlorobenzoic acid
CID 28675243
3-fluoro-4-[(5-fluoropyridine-3-carbonyl)amino]benzoic acid
CID 115867825
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylbenzamide
CID 107809857
4-chloro-3-fluoro-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107992341
N-(6-chloropyrazin-2-yl)-5-fluoropyridine-3-carboxamide
CID 104819879
N-carbamoyl-5-fluoropyridine-3-carboxamide
CID 104786685

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide (CID 104786390) is N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide is N/C(=N/O)c1ccc(Cl)c(NC(=O)c2cncc(F)c2)c1.
What is the InChIKey of N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide?
The InChIKey is KYTFIFDDABDUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O2/c14-10-2-1-7(12(16)19-21)4-11(10)18-13(20)8-3-9(15)6-17-5-8/h1-6,21H,(H2,16,19)(H,18,20).
What are the key properties of N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide?
N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 308.70 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 104786390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).