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

C25H21ClF3N9O2S2 — CID 169220823

IUPACN-[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
SMILESCc1ccc(NS(=O)(=O)Cc2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\c3cnns3)nc-2n2c1NCC2.Cl
InChIInChI=1S/C25H20F3N9O2S2.ClH/c1-14-2-3-17(35-41(38,39)13-18-9-16(4-5-29-18)25(26,27)28)10-19(14)20-8-15-11-31-24(33-21-12-32-36-40-21)34-22(15)37-7-6-30-23(20)37;/h2-5,8-12,30,35H,6-7,13H2,1H3;1H/b33-24+;
InChIKeyNZFUFSBNNVSDQM-IFOLKCQPSA-N
MW636.09 g/mol
LogP4.65
Rot. Bonds6

About 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

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 (PubChem CID 169220823) has the molecular formula C25H21ClF3N9O2S2 and a molecular weight of 636.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169220823
Molecular FormulaC25H21ClF3N9O2S2
Molecular Weight636.09 g/mol
Exact Mass635.09
IUPAC NameN-[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
SMILESCc1ccc(NS(=O)(=O)Cc2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\c3cnns3)nc-2n2c1NCC2.Cl
InChIInChI=1S/C25H20F3N9O2S2.ClH/c1-14-2-3-17(35-41(38,39)13-18-9-16(4-5-29-18)25(26,27)28)10-19(14)20-8-15-11-31-24(33-21-12-32-36-40-21)34-22(15)37-7-6-30-23(20)37;/h2-5,8-12,30,35H,6-7,13H2,1H3;1H/b33-24+;
InChIKeyNZFUFSBNNVSDQM-IFOLKCQPSA-N
XLogP4.65
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NS(=O)(=O)Cc2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\c3cnns3)nc-2n2c1NCC2.Cl.
What is the InChIKey of 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?
The InChIKey is NZFUFSBNNVSDQM-IFOLKCQPSA-N. The full InChI is InChI=1S/C25H20F3N9O2S2.ClH/c1-14-2-3-17(35-41(38,39)13-18-9-16(4-5-29-18)25(26,27)28)10-19(14)20-8-15-11-31-24(33-21-12-32-36-40-21)34-22(15)37-7-6-30-23(20)37;/h2-5,8-12,30,35H,6-7,13H2,1H3;1H/b33-24+;.
What are the key properties of 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?
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 has a molecular weight of 636.09 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169220823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).