N-[4-methyl-3-[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

C26H22F3N7O2 — CID 169074707

IUPACN-[4-methyl-3-[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
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\C3COC3)nc-2n2c1NCC2
InChIInChI=1S/C26H22F3N7O2/c1-14-2-3-17(33-24(37)21-9-16(4-5-30-21)26(27,28)29)10-19(14)20-8-15-11-32-25(34-18-12-38-13-18)35-22(15)36-7-6-31-23(20)36/h2-5,8-11,18,31H,6-7,12-13H2,1H3,(H,33,37)/b34-25+
InChIKeyAMXPGCVJXFOZAE-YQCHCMBFSA-N
MW521.50 g/mol
LogP3.75
Rot. Bonds4

About N-[4-methyl-3-[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-[4-methyl-3-[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 169074707) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[4-methyl-3-[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-[4-methyl-3-[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 CID169074707
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC NameN-[4-methyl-3-[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
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\C3COC3)nc-2n2c1NCC2
InChIInChI=1S/C26H22F3N7O2/c1-14-2-3-17(33-24(37)21-9-16(4-5-30-21)26(27,28)29)10-19(14)20-8-15-11-32-25(34-18-12-38-13-18)35-22(15)36-7-6-31-23(20)36/h2-5,8-11,18,31H,6-7,12-13H2,1H3,(H,33,37)/b34-25+
InChIKeyAMXPGCVJXFOZAE-YQCHCMBFSA-N
XLogP3.75
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-methyl-3-[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-[4-methyl-3-[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-[4-methyl-3-[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 169074707) is N-[4-methyl-3-[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-[4-methyl-3-[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-[4-methyl-3-[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 Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\C3COC3)nc-2n2c1NCC2.
What is the InChIKey of N-[4-methyl-3-[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 AMXPGCVJXFOZAE-YQCHCMBFSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-14-2-3-17(33-24(37)21-9-16(4-5-30-21)26(27,28)29)10-19(14)20-8-15-11-32-25(34-18-12-38-13-18)35-22(15)36-7-6-31-23(20)36/h2-5,8-11,18,31H,6-7,12-13H2,1H3,(H,33,37)/b34-25+.
What are the key properties of N-[4-methyl-3-[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-[4-methyl-3-[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 521.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[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 169074707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).