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

C30H25F4N7O2S — CID 169220825

IUPACN-[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
SMILESCc1ccc(/N=c2\ncc3cc(-c4cc(NS(=O)(=O)Cc5cc(C(F)(F)F)ccn5)ccc4C)c4n(c-3n2)CCN4)cc1F
InChIInChI=1S/C30H25F4N7O2S/c1-17-3-6-22(40-44(42,43)16-23-12-20(7-8-35-23)30(32,33)34)13-24(17)25-11-19-15-37-29(38-21-5-4-18(2)26(31)14-21)39-27(19)41-10-9-36-28(25)41/h3-8,11-15,36,40H,9-10,16H2,1-2H3/b38-29+
InChIKeyTWVYMBAJAXDFPU-DMFHDPHMSA-N
MW623.64 g/mol
LogP5.82
Rot. Bonds6

About 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

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 (PubChem CID 169220825) has the molecular formula C30H25F4N7O2S and a molecular weight of 623.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169220825
Molecular FormulaC30H25F4N7O2S
Molecular Weight623.64 g/mol
Exact Mass623.17
IUPAC NameN-[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
SMILESCc1ccc(/N=c2\ncc3cc(-c4cc(NS(=O)(=O)Cc5cc(C(F)(F)F)ccn5)ccc4C)c4n(c-3n2)CCN4)cc1F
InChIInChI=1S/C30H25F4N7O2S/c1-17-3-6-22(40-44(42,43)16-23-12-20(7-8-35-23)30(32,33)34)13-24(17)25-11-19-15-37-29(38-21-5-4-18(2)26(31)14-21)39-27(19)41-10-9-36-28(25)41/h3-8,11-15,36,40H,9-10,16H2,1-2H3/b38-29+
InChIKeyTWVYMBAJAXDFPU-DMFHDPHMSA-N
XLogP5.82
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
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-[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-[(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-(1,3,4-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
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-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
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
1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea
CID 169074923
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(/N=c2\ncc3cc(-c4cc(NS(=O)(=O)Cc5cc(C(F)(F)F)ccn5)ccc4C)c4n(c-3n2)CCN4)cc1F.
What is the InChIKey of 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?
The InChIKey is TWVYMBAJAXDFPU-DMFHDPHMSA-N. The full InChI is InChI=1S/C30H25F4N7O2S/c1-17-3-6-22(40-44(42,43)16-23-12-20(7-8-35-23)30(32,33)34)13-24(17)25-11-19-15-37-29(38-21-5-4-18(2)26(31)14-21)39-27(19)41-10-9-36-28(25)41/h3-8,11-15,36,40H,9-10,16H2,1-2H3/b38-29+.
What are the key properties of 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?
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 has a molecular weight of 623.64 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169220825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).