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

C20H19F6N7O2 — CID 156808499

IUPAC2,6-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
SMILESC[C@@H](Oc1ccc(CNC(=O)c2cc(-n3cnc(CC(F)(F)F)n3)c(N)nc2N)cc1)C(F)(F)F
InChIInChI=1S/C20H19F6N7O2/c1-10(20(24,25)26)35-12-4-2-11(3-5-12)8-29-18(34)13-6-14(17(28)31-16(13)27)33-9-30-15(32-33)7-19(21,22)23/h2-6,9-10H,7-8H2,1H3,(H,29,34)(H4,27,28,31)/t10-/m1/s1
InChIKeyLELLQFJDJPDENL-SNVBAGLBSA-N
MW503.41 g/mol
LogP3.19
Rot. Bonds7

About 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

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 (PubChem CID 156808499) has the molecular formula C20H19F6N7O2 and a molecular weight of 503.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID156808499
Molecular FormulaC20H19F6N7O2
Molecular Weight503.41 g/mol
Exact Mass503.15
IUPAC Name2,6-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
SMILESC[C@@H](Oc1ccc(CNC(=O)c2cc(-n3cnc(CC(F)(F)F)n3)c(N)nc2N)cc1)C(F)(F)F
InChIInChI=1S/C20H19F6N7O2/c1-10(20(24,25)26)35-12-4-2-11(3-5-12)8-29-18(34)13-6-14(17(28)31-16(13)27)33-9-30-15(32-33)7-19(21,22)23/h2-6,9-10H,7-8H2,1H3,(H,29,34)(H4,27,28,31)/t10-/m1/s1
InChIKeyLELLQFJDJPDENL-SNVBAGLBSA-N
XLogP3.19
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2,6-diamino-5-iodo-N-[[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]methyl]pyridine-3-carboxamide
CID 175280854
2,6-diamino-5-[1-(difluoromethyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 166675211
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-amino-N-[[4-[3-fluoro-5-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-methylpyridine-3-carboxamide
CID 66843358
2-amino-6-fluoro-N-[[4-[4-(3-methylbutyl)phenoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66843134
2-amino-6-methyl-N-[[4-[4-(3-methylbutyl)phenoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66843703
4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyaniline
CID 66580012
2-amino-6-fluoro-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]pyridine-3-carboxamide
CID 58104478
6-methyl-2-(3-methyl-2-oxobutyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methyl]pyrimidine-4-carboxamide
CID 147802395
2-propan-2-yl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 136515447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Oc1ccc(CNC(=O)c2cc(-n3cnc(CC(F)(F)F)n3)c(N)nc2N)cc1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LELLQFJDJPDENL-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H19F6N7O2/c1-10(20(24,25)26)35-12-4-2-11(3-5-12)8-29-18(34)13-6-14(17(28)31-16(13)27)33-9-30-15(32-33)7-19(21,22)23/h2-6,9-10H,7-8H2,1H3,(H,29,34)(H4,27,28,31)/t10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 503.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156808499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).