2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide

C20H22FN3O2 — CID 87176329

IUPAC2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide
SMILESC#CCCCCCOc1cccc(CNC(=O)c2ccc(F)nc2N)c1
InChIInChI=1S/C20H22FN3O2/c1-2-3-4-5-6-12-26-16-9-7-8-15(13-16)14-23-20(25)17-10-11-18(21)24-19(17)22/h1,7-11,13H,3-6,12,14H2,(H2,22,24)(H,23,25)
InChIKeyCXBNPLDMHDOTIC-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.31
Rot. Bonds9

About 2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide

2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 87176329) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID87176329
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide
SMILESC#CCCCCCOc1cccc(CNC(=O)c2ccc(F)nc2N)c1
InChIInChI=1S/C20H22FN3O2/c1-2-3-4-5-6-12-26-16-9-7-8-15(13-16)14-23-20(25)17-10-11-18(21)24-19(17)22/h1,7-11,13H,3-6,12,14H2,(H2,22,24)(H,23,25)
InChIKeyCXBNPLDMHDOTIC-UHFFFAOYSA-N
XLogP3.31
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 58104507
2-amino-N-[(3-hept-4-ynoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843400
2-amino-6-fluoro-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 58104423
2-amino-N-[(3-hept-3-ynoxyphenyl)methyl]pyridine-3-carboxamide
CID 66843557
2-amino-N-[(2-fluoro-3-hex-5-ynoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 87176359
2-amino-N-[(3-hex-3-enoxyphenyl)methyl]pyridine-3-carboxamide
CID 66844655
2-amino-N-[[3-[(E)-hex-3-enoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66844654
2-amino-N-[[4-(2-chlorophenoxy)phenyl]methyl]-6-fluoropyridine-3-carboxamide
CID 66843564
2-amino-N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 87176385
2-amino-6-fluoro-N-[[4-(3-pentan-3-ylphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 66843737
2-amino-N-[[4-(3-butoxyphenoxy)phenyl]methyl]-6-methylpyridine-3-carboxamide
CID 66844381
2-amino-N-[[3-(2-ethynylphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 87176373

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide (CID 87176329) is 2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide is C#CCCCCCOc1cccc(CNC(=O)c2ccc(F)nc2N)c1.
What is the InChIKey of 2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is CXBNPLDMHDOTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-2-3-4-5-6-12-26-16-9-7-8-15(13-16)14-23-20(25)17-10-11-18(21)24-19(17)22/h1,7-11,13H,3-6,12,14H2,(H2,22,24)(H,23,25).
What are the key properties of 2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide?
2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 355.41 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[(3-hept-6-ynoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 87176329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).