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

C29H25F3N8O2S — CID 169220788

IUPACN-[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
SMILESCc1ccc(NS(=O)(=O)Cc2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\Cc3cccnc3)nc-2n2c1NCC2
InChIInChI=1S/C29H25F3N8O2S/c1-18-4-5-22(39-43(41,42)17-23-12-21(6-8-34-23)29(30,31)32)13-24(18)25-11-20-16-37-28(36-15-19-3-2-7-33-14-19)38-26(20)40-10-9-35-27(25)40/h2-8,11-14,16,35,39H,9-10,15,17H2,1H3/b36-28+
InChIKeyRDMHIXFPBQMMBW-FDEZRRJOSA-N
MW606.63 g/mol
LogP4.64
Rot. Bonds7

About 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

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 (PubChem CID 169220788) has the molecular formula C29H25F3N8O2S and a molecular weight of 606.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169220788
Molecular FormulaC29H25F3N8O2S
Molecular Weight606.63 g/mol
Exact Mass606.18
IUPAC NameN-[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
SMILESCc1ccc(NS(=O)(=O)Cc2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\Cc3cccnc3)nc-2n2c1NCC2
InChIInChI=1S/C29H25F3N8O2S/c1-18-4-5-22(39-43(41,42)17-23-12-21(6-8-34-23)29(30,31)32)13-24(18)25-11-20-16-37-28(36-15-19-3-2-7-33-14-19)38-26(20)40-10-9-35-27(25)40/h2-8,11-14,16,35,39H,9-10,15,17H2,1H3/b36-28+
InChIKeyRDMHIXFPBQMMBW-FDEZRRJOSA-N
XLogP4.64
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NS(=O)(=O)Cc2cc(C(F)(F)F)ccn2)cc1-c1cc2cn/c(=N\Cc3cccnc3)nc-2n2c1NCC2.
What is the InChIKey of 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?
The InChIKey is RDMHIXFPBQMMBW-FDEZRRJOSA-N. The full InChI is InChI=1S/C29H25F3N8O2S/c1-18-4-5-22(39-43(41,42)17-23-12-21(6-8-34-23)29(30,31)32)13-24(18)25-11-20-16-37-28(36-15-19-3-2-7-33-14-19)38-26(20)40-10-9-35-27(25)40/h2-8,11-14,16,35,39H,9-10,15,17H2,1H3/b36-28+.
What are the key properties of 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?
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 has a molecular weight of 606.63 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169220788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).