3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide

C13H13FN4O — CID 123982688

IUPAC3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide
SMILESNC(=O)c1cccc(N)c1CNc1cncc(F)c1
InChIInChI=1S/C13H13FN4O/c14-8-4-9(6-17-5-8)18-7-11-10(13(16)19)2-1-3-12(11)15/h1-6,18H,7,15H2,(H2,16,19)
InChIKeyVBIWRCBDSVHQHC-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.51
Rot. Bonds4

About 3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide

3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide (PubChem CID 123982688) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide.

Molecular Properties

Compound Name3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide
PubChem CID123982688
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide
SMILESNC(=O)c1cccc(N)c1CNc1cncc(F)c1
InChIInChI=1S/C13H13FN4O/c14-8-4-9(6-17-5-8)18-7-11-10(13(16)19)2-1-3-12(11)15/h1-6,18H,7,15H2,(H2,16,19)
InChIKeyVBIWRCBDSVHQHC-UHFFFAOYSA-N
XLogP1.51
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-[(5-fluoro-3-pyridinyl)amino]-N-methylbenzamide
CID 58459128
2-amino-3-fluoro-N-(5-fluoro-3-pyridinyl)benzamide
CID 114253904
6-fluoro-2-[(5-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
CID 67509276
N-[(2,3-difluorophenyl)methyl]-5-fluoropyridin-3-amine
CID 114217557
3-amino-2-ethylbenzamide;fluorobenzene
CID 174889008
3-amino-2-(3-fluoroanilino)benzamide
CID 112577784
3-amino-2-ethylbenzamide;dihydrochloride
CID 174785201
6-(3-chloroanilino)-4-[(5-fluoro-3-pyridinyl)methylamino]pyridine-3-carboxamide
CID 67500823
3-[[(5-methyl-3-pyridinyl)amino]methyl]benzamide
CID 103824002
5-fluoro-N-[(2-methoxyphenyl)methyl]pyridin-3-amine
CID 113342955
N-[(4-chloro-2-methylphenyl)methyl]-5-fluoropyridin-3-amine
CID 114217558
N-[[4-(difluoromethyl)phenyl]methyl]-5-fluoropyridin-3-amine
CID 114217566

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide?
The IUPAC name of 3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide (CID 123982688) is 3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide.
What is the SMILES notation for 3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide?
The canonical SMILES for 3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide is NC(=O)c1cccc(N)c1CNc1cncc(F)c1.
What is the InChIKey of 3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide?
The InChIKey is VBIWRCBDSVHQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c14-8-4-9(6-17-5-8)18-7-11-10(13(16)19)2-1-3-12(11)15/h1-6,18H,7,15H2,(H2,16,19).
What are the key properties of 3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide?
3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide has a molecular weight of 260.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[(5-fluoro-3-pyridinyl)amino]methyl]benzamide is sourced from PubChem (CID 123982688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).