N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide

C28H27F6N7O7S2 — CID 143561826

IUPACN-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide
SMILESCNC(=O)c1n[nH]c(=O)c2sc(N3CCN(S(=O)(=O)C4=CC=C(OC(F)(F)F)CCC4)[C@@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)nc12
InChIInChI=1S/C28H27F6N7O7S2/c1-35-24(43)21-20-22(25(44)39-38-21)49-26(37-20)40-11-12-41(50(45,46)18-4-2-3-16(9-10-18)47-27(29,30)31)19(14-40)23(42)36-13-15-5-7-17(8-6-15)48-28(32,33)34/h5-10,19H,2-4,11-14H2,1H3,(H,35,43)(H,36,42)(H,39,44)/t19-/m1/s1
InChIKeyPWIOJRITSGARKO-LJQANCHMSA-N
MW751.69 g/mol
LogP3.26
Rot. Bonds9

About N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide

N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide (PubChem CID 143561826) has the molecular formula C28H27F6N7O7S2 and a molecular weight of 751.69 g/mol. Its IUPAC name is N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide
PubChem CID143561826
Molecular FormulaC28H27F6N7O7S2
Molecular Weight751.69 g/mol
Exact Mass751.13
IUPAC NameN-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide
SMILESCNC(=O)c1n[nH]c(=O)c2sc(N3CCN(S(=O)(=O)C4=CC=C(OC(F)(F)F)CCC4)[C@@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)nc12
InChIInChI=1S/C28H27F6N7O7S2/c1-35-24(43)21-20-22(25(44)39-38-21)49-26(37-20)40-11-12-41(50(45,46)18-4-2-3-16(9-10-18)47-27(29,30)31)19(14-40)23(42)36-13-15-5-7-17(8-6-15)48-28(32,33)34/h5-10,19H,2-4,11-14H2,1H3,(H,35,43)(H,36,42)(H,39,44)/t19-/m1/s1
InChIKeyPWIOJRITSGARKO-LJQANCHMSA-N
XLogP3.26
TPSA175.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.69
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide?
The IUPAC name of N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide (CID 143561826) is N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide.
What is the SMILES notation for N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide?
The canonical SMILES for N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide is CNC(=O)c1n[nH]c(=O)c2sc(N3CCN(S(=O)(=O)C4=CC=C(OC(F)(F)F)CCC4)[C@@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)nc12.
What is the InChIKey of N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide?
The InChIKey is PWIOJRITSGARKO-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27F6N7O7S2/c1-35-24(43)21-20-22(25(44)39-38-21)49-26(37-20)40-11-12-41(50(45,46)18-4-2-3-16(9-10-18)47-27(29,30)31)19(14-40)23(42)36-13-15-5-7-17(8-6-15)48-28(32,33)34/h5-10,19H,2-4,11-14H2,1H3,(H,35,43)(H,36,42)(H,39,44)/t19-/m1/s1.
What are the key properties of N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide?
N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide has a molecular weight of 751.69 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-oxo-2-[(3R)-4-[4-(trifluoromethoxy)cyclohepta-1,3-dien-1-yl]sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyridazine-4-carboxamide is sourced from PubChem (CID 143561826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).