N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C26H21F4N7O2 — CID 169074957

IUPACN-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\C3COC3)nc-2n2c1NCC2
InChIInChI=1S/C26H21F4N7O2/c1-13-6-19(27)20(35-24(38)21-8-15(2-3-31-21)26(28,29)30)9-17(13)18-7-14-10-33-25(34-16-11-39-12-16)36-22(14)37-5-4-32-23(18)37/h2-3,6-10,16,32H,4-5,11-12H2,1H3,(H,35,38)/b34-25+
InChIKeyXXTJIEJAPJUXJL-YQCHCMBFSA-N
MW539.49 g/mol
LogP3.89
Rot. Bonds4

About N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 169074957) has the molecular formula C26H21F4N7O2 and a molecular weight of 539.49 g/mol. Its IUPAC name is N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID169074957
Molecular FormulaC26H21F4N7O2
Molecular Weight539.49 g/mol
Exact Mass539.17
IUPAC NameN-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\C3COC3)nc-2n2c1NCC2
InChIInChI=1S/C26H21F4N7O2/c1-13-6-19(27)20(35-24(38)21-8-15(2-3-31-21)26(28,29)30)9-17(13)18-7-14-10-33-25(34-16-11-39-12-16)36-22(14)37-5-4-32-23(18)37/h2-3,6-10,16,32H,4-5,11-12H2,1H3,(H,35,38)/b34-25+
InChIKeyXXTJIEJAPJUXJL-YQCHCMBFSA-N
XLogP3.89
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 169074957) is N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1cc(F)c(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\C3COC3)nc-2n2c1NCC2.
What is the InChIKey of N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XXTJIEJAPJUXJL-YQCHCMBFSA-N. The full InChI is InChI=1S/C26H21F4N7O2/c1-13-6-19(27)20(35-24(38)21-8-15(2-3-31-21)26(28,29)30)9-17(13)18-7-14-10-33-25(34-16-11-39-12-16)36-22(14)37-5-4-32-23(18)37/h2-3,6-10,16,32H,4-5,11-12H2,1H3,(H,35,38)/b34-25+.
What are the key properties of N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-methyl-5-[12-(oxetan-3-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 169074957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).