[4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C26H25F5N6O7S2 — CID 162622604

IUPAC[4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESNCc1ccc(COC(F)F)cc1.O=C(O)[C@H]1CN(c2nc3cn[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N5O6S2.C9H11F2NO/c18-17(19,20)31-9-1-3-10(4-2-9)33(29,30)25-6-5-24(8-12(25)15(27)28)16-22-11-7-21-23-14(26)13(11)32-16;10-9(11)13-6-8-3-1-7(5-12)2-4-8/h1-4,7,12H,5-6,8H2,(H,23,26)(H,27,28);1-4,9H,5-6,12H2/t12-;/m1./s1
InChIKeyBLNGLOKIOXWHBH-UTONKHPSSA-N
MW692.65 g/mol
LogP3.13
Rot. Bonds9

About [4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

[4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 162622604) has the molecular formula C26H25F5N6O7S2 and a molecular weight of 692.65 g/mol. Its IUPAC name is [4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name[4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID162622604
Molecular FormulaC26H25F5N6O7S2
Molecular Weight692.65 g/mol
Exact Mass692.11
IUPAC Name[4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESNCc1ccc(COC(F)F)cc1.O=C(O)[C@H]1CN(c2nc3cn[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N5O6S2.C9H11F2NO/c18-17(19,20)31-9-1-3-10(4-2-9)33(29,30)25-6-5-24(8-12(25)15(27)28)16-22-11-7-21-23-14(26)13(11)32-16;10-9(11)13-6-8-3-1-7(5-12)2-4-8/h1-4,7,12H,5-6,8H2,(H,23,26)(H,27,28);1-4,9H,5-6,12H2/t12-;/m1./s1
InChIKeyBLNGLOKIOXWHBH-UTONKHPSSA-N
XLogP3.13
TPSA181.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.65
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(4-butylphenyl)methylazanide;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 159446766
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(4-oxo-3H-[1,3]thiazolo[4,5-d]triazin-6-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 162622080
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-([1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 171924529
(2R)-4-(4-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 91289074
(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
[4-(difluoromethoxy)-3-fluorophenyl]methanamine;(2R)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-4-[5-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 171924978
(2R)-4-(5-cyclopropyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 136611197
(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine
CID 171931447
(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
[4-(1,1-difluoropropyl)phenyl]methanamine;(2R)-4-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 171923696
(2R)-4-[5-[1-(hydroxymethyl)cyclopropyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 90900338
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

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of [4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 162622604) is [4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for [4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for [4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is NCc1ccc(COC(F)F)cc1.O=C(O)[C@H]1CN(c2nc3cn[nH]c(=O)c3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is BLNGLOKIOXWHBH-UTONKHPSSA-N. The full InChI is InChI=1S/C17H14F3N5O6S2.C9H11F2NO/c18-17(19,20)31-9-1-3-10(4-2-9)33(29,30)25-6-5-24(8-12(25)15(27)28)16-22-11-7-21-23-14(26)13(11)32-16;10-9(11)13-6-8-3-1-7(5-12)2-4-8/h1-4,7,12H,5-6,8H2,(H,23,26)(H,27,28);1-4,9H,5-6,12H2/t12-;/m1./s1.
What are the key properties of [4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
[4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 692.65 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxymethyl)phenyl]methanamine;(2R)-4-(7-oxo-6H-[1,3]thiazolo[4,5-d]pyridazin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 162622604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).