N-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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

C25H18F3N9O2 — CID 174104566

IUPACN-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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-c1cc2cnc(=Nc3nnco3)nc-2n2c1NCC2
InChIInChI=1S/C25H18F3N9O2/c1-13-2-3-16(33-22(38)19-9-15(4-5-29-19)25(26,27)28)10-17(13)18-8-14-11-31-23(35-24-36-32-12-39-24)34-20(14)37-7-6-30-21(18)37/h2-5,8-12,30H,6-7H2,1H3,(H,33,38)
InChIKeyOTZNBWKKIVDSKA-UHFFFAOYSA-N
MW533.47 g/mol
LogP4.07
Rot. Bonds4

About N-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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-(1,3,4-oxadiazol-2-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 174104566) has the molecular formula C25H18F3N9O2 and a molecular weight of 533.47 g/mol. Its IUPAC name is N-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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-(1,3,4-oxadiazol-2-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 CID174104566
Molecular FormulaC25H18F3N9O2
Molecular Weight533.47 g/mol
Exact Mass533.15
IUPAC NameN-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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-c1cc2cnc(=Nc3nnco3)nc-2n2c1NCC2
InChIInChI=1S/C25H18F3N9O2/c1-13-2-3-16(33-22(38)19-9-15(4-5-29-19)25(26,27)28)10-17(13)18-8-14-11-31-23(35-24-36-32-12-39-24)34-20(14)37-7-6-30-21(18)37/h2-5,8-12,30H,6-7H2,1H3,(H,33,38)
InChIKeyOTZNBWKKIVDSKA-UHFFFAOYSA-N
XLogP4.07
TPSA136.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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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Related Compounds

N-[4-methyl-3-[(12Z)-12-(1,3,4-oxadiazol-2-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 169075176
N-[4-methyl-3-[12-[(3-methyl-4-pyridinyl)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 169075003
N-[4-methyl-3-[(12Z)-12-(2H-tetrazol-5-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 169075002
N-[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 174059676
N-[4-methyl-3-[12-[(3-methyl-1,2-oxazol-5-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;2,2,2-trifluoroacetic acid
CID 175718233
N-[4-methyl-3-[(12E)-12-(thiadiazol-5-ylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide;hydrochloride
CID 169220823
N-[3-[12-(3-fluoro-4-methylphenyl)imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide
CID 169220825
N-[3-[12-[(2-methoxy-3-pyridinyl)imino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide
CID 169220859
N-[4-methyl-3-[12-(pyridin-3-ylmethylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide
CID 169220788
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
N-[3-(7-amino-8-chloro-1,6-naphthyridin-3-yl)-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 171520632
1-N'-[4-fluoro-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 169075179

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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-(1,3,4-oxadiazol-2-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 174104566) is N-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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-(1,3,4-oxadiazol-2-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-(1,3,4-oxadiazol-2-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-c1cc2cnc(=Nc3nnco3)nc-2n2c1NCC2.
What is the InChIKey of N-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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 OTZNBWKKIVDSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N9O2/c1-13-2-3-16(33-22(38)19-9-15(4-5-29-19)25(26,27)28)10-17(13)18-8-14-11-31-23(35-24-36-32-12-39-24)34-20(14)37-7-6-30-21(18)37/h2-5,8-12,30H,6-7H2,1H3,(H,33,38).
What are the key properties of N-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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-(1,3,4-oxadiazol-2-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 533.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[12-(1,3,4-oxadiazol-2-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 174104566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).