(2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C25H19ClF6N6O5S2 — CID 87388940

IUPAC(2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nc3cnnc(Cl)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H19ClF6N6O5S2/c26-21-20-18(12-34-36-21)35-23(44-20)37-9-10-38(45(40,41)17-7-5-16(6-8-17)43-25(30,31)32)19(13-37)22(39)33-11-14-1-3-15(4-2-14)42-24(27,28)29/h1-8,12,19H,9-11,13H2,(H,33,39)/t19-/m1/s1
InChIKeyQQECKIMUPMUHCW-LJQANCHMSA-N
MW697.04 g/mol
LogP4.73
Rot. Bonds8

About (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 87388940) has the molecular formula C25H19ClF6N6O5S2 and a molecular weight of 697.04 g/mol. Its IUPAC name is (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID87388940
Molecular FormulaC25H19ClF6N6O5S2
Molecular Weight697.04 g/mol
Exact Mass696.05
IUPAC Name(2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nc3cnnc(Cl)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H19ClF6N6O5S2/c26-21-20-18(12-34-36-21)35-23(44-20)37-9-10-38(45(40,41)17-7-5-16(6-8-17)43-25(30,31)32)19(13-37)22(39)33-11-14-1-3-15(4-2-14)42-24(27,28)29/h1-8,12,19H,9-11,13H2,(H,33,39)/t19-/m1/s1
InChIKeyQQECKIMUPMUHCW-LJQANCHMSA-N
XLogP4.73
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.04
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide with MolForge

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Related Compounds

(2R)-4-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388526
(2R)-4-(4-methoxy-[1,3]thiazolo[4,5-d]triazin-6-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388379
(2R)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperazine-2-carboxamide
CID 87388701
(2R)-4-(5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388067
2-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-5-carboxylic acid
CID 87388120
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
(2R)-4-(5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388524
(2R)-4-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388340
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67409669
2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid
CID 87388500
(2R)-4-(5-cyclobutyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87389127
N-methyl-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-5-carboxamide
CID 87388407

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 87388940) is (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CN(c2nc3cnnc(Cl)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is QQECKIMUPMUHCW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H19ClF6N6O5S2/c26-21-20-18(12-34-36-21)35-23(44-20)37-9-10-38(45(40,41)17-7-5-16(6-8-17)43-25(30,31)32)19(13-37)22(39)33-11-14-1-3-15(4-2-14)42-24(27,28)29/h1-8,12,19H,9-11,13H2,(H,33,39)/t19-/m1/s1.
What are the key properties of (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 697.04 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(7-chloro-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 87388940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).