3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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

C26H21F3N10O — CID 175718212

IUPAC3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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(-c2c(C(F)(F)F)ccnc2C(N)=O)cc1-c1cc2cnc(=Nc3ncn(C)n3)nc-2n2c1NCC2
InChIInChI=1S/C26H21F3N10O/c1-13-3-4-14(19-18(26(27,28)29)5-6-31-20(19)21(30)40)9-16(13)17-10-15-11-33-24(36-25-34-12-38(2)37-25)35-22(15)39-8-7-32-23(17)39/h3-6,9-12,32H,7-8H2,1-2H3,(H2,30,40)
InChIKeyGGXWOGIHABPXSH-UHFFFAOYSA-N
MW546.52 g/mol
LogP3.32
Rot. Bonds4

About 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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

3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 175718212) has the molecular formula C26H21F3N10O and a molecular weight of 546.52 g/mol. Its IUPAC name is 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 Name3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 CID175718212
Molecular FormulaC26H21F3N10O
Molecular Weight546.52 g/mol
Exact Mass546.19
IUPAC Name3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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(-c2c(C(F)(F)F)ccnc2C(N)=O)cc1-c1cc2cnc(=Nc3ncn(C)n3)nc-2n2c1NCC2
InChIInChI=1S/C26H21F3N10O/c1-13-3-4-14(19-18(26(27,28)29)5-6-31-20(19)21(30)40)9-16(13)17-10-15-11-33-24(36-25-34-12-38(2)37-25)35-22(15)39-8-7-32-23(17)39/h3-6,9-12,32H,7-8H2,1-2H3,(H2,30,40)
InChIKeyGGXWOGIHABPXSH-UHFFFAOYSA-N
XLogP3.32
TPSA141.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 175718212) is 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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(-c2c(C(F)(F)F)ccnc2C(N)=O)cc1-c1cc2cnc(=Nc3ncn(C)n3)nc-2n2c1NCC2.
What is the InChIKey of 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 GGXWOGIHABPXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N10O/c1-13-3-4-14(19-18(26(27,28)29)5-6-31-20(19)21(30)40)9-16(13)17-10-15-11-33-24(36-25-34-12-38(2)37-25)35-22(15)39-8-7-32-23(17)39/h3-6,9-12,32H,7-8H2,1-2H3,(H2,30,40).
What are the key properties of 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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?
3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 546.52 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-[12-[(1-methyl-1,2,4-triazol-3-yl)imino]-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 175718212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).