2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide

C16H16F3IN4O2 — CID 175280854

IUPAC2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCC(Oc1ccc(CNC(=O)c2cc(I)c(N)nc2N)cc1)C(F)(F)F
InChIInChI=1S/C16H16F3IN4O2/c1-8(16(17,18)19)26-10-4-2-9(3-5-10)7-23-15(25)11-6-12(20)14(22)24-13(11)21/h2-6,8H,7H2,1H3,(H,23,25)(H4,21,22,24)
InChIKeyZNTVVLISOVYOEC-UHFFFAOYSA-N
MW480.23 g/mol
LogP3.11
Rot. Bonds5

About 2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide

2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 175280854) has the molecular formula C16H16F3IN4O2 and a molecular weight of 480.23 g/mol. Its IUPAC name is 2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide
PubChem CID175280854
Molecular FormulaC16H16F3IN4O2
Molecular Weight480.23 g/mol
Exact Mass480.03
IUPAC Name2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCC(Oc1ccc(CNC(=O)c2cc(I)c(N)nc2N)cc1)C(F)(F)F
InChIInChI=1S/C16H16F3IN4O2/c1-8(16(17,18)19)26-10-4-2-9(3-5-10)7-23-15(25)11-6-12(20)14(22)24-13(11)21/h2-6,8H,7H2,1H3,(H,23,25)(H4,21,22,24)
InChIKeyZNTVVLISOVYOEC-UHFFFAOYSA-N
XLogP3.11
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.23
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino-5-[3-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-N-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide
CID 156808499
2,6-diamino-5-fluoro-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 66843734
2-amino-N-[[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylpyridine-3-carboxamide
CID 66843895
2-amino-N-[[4-[3-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-methylpyridine-3-carboxamide
CID 66843636
2,6-diamino-5-[1-(difluoromethyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 166675211
2-amino-N-[[4-[3-fluoro-5-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-methylpyridine-3-carboxamide
CID 66843358
2-amino-6-methyl-N-[[4-[4-(3-methylbutyl)phenoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66843703
2-amino-6-fluoro-N-[[4-[4-(3-methylbutyl)phenoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66843134
2-amino-6-fluoro-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]pyridine-3-carboxamide
CID 58104478
2-amino-6-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyridine-3-carboxamide;formaldehyde
CID 158407094
2-amino-6-methyl-N-[[4-[3-(3-methylbutan-2-yl)phenoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66843132
2-amino-6-fluoro-N-[[4-(3-pentan-3-ylphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 66843737

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide (CID 175280854) is 2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide is CC(Oc1ccc(CNC(=O)c2cc(I)c(N)nc2N)cc1)C(F)(F)F.
What is the InChIKey of 2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is ZNTVVLISOVYOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3IN4O2/c1-8(16(17,18)19)26-10-4-2-9(3-5-10)7-23-15(25)11-6-12(20)14(22)24-13(11)21/h2-6,8H,7H2,1H3,(H,23,25)(H4,21,22,24).
What are the key properties of 2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide?
2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 480.23 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 175280854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).