[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

C27H27F5N6O5S2 — CID 171924529

IUPAC[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
SMILESCCC(F)(F)c1ccc(CN)cc1.O=C(O)[C@H]1CN(c2nc3cnncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N5O5S2.C10H13F2N/c18-17(19,20)30-10-1-3-11(4-2-10)32(28,29)25-6-5-24(9-13(25)15(26)27)16-23-12-7-21-22-8-14(12)31-16;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,7-8,13H,5-6,9H2,(H,26,27);3-6H,2,7,13H2,1H3/t13-;/m1./s1
InChIKeyDNXYGOUBHKPZQC-BTQNPOSSSA-N
MW674.67 g/mol
LogP4.60
Rot. Bonds8

About [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

[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 (PubChem CID 171924529) has the molecular formula C27H27F5N6O5S2 and a molecular weight of 674.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID171924529
Molecular FormulaC27H27F5N6O5S2
Molecular Weight674.67 g/mol
Exact Mass674.14
IUPAC Name[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
SMILESCCC(F)(F)c1ccc(CN)cc1.O=C(O)[C@H]1CN(c2nc3cnncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3N5O5S2.C10H13F2N/c18-17(19,20)30-10-1-3-11(4-2-10)32(28,29)25-6-5-24(9-13(25)15(26)27)16-23-12-7-21-22-8-14(12)31-16;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,7-8,13H,5-6,9H2,(H,26,27);3-6H,2,7,13H2,1H3/t13-;/m1./s1
InChIKeyDNXYGOUBHKPZQC-BTQNPOSSSA-N
XLogP4.60
TPSA151.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.67
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[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-(3H-imidazo[4,5-b]pyrazin-5-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 171923696
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
[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
(2R)-4-(4-aminopyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methylazanide
CID 158045249
(2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine
CID 171932445
[4-(1,1-difluoropropyl)phenyl]methylazanide;(2R)-4-pyrimidin-4-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 159110814
(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine
CID 171931447
(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-(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-(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
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(F)(F)c1ccc(CN)cc1.O=C(O)[C@H]1CN(c2nc3cnncc3s2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [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?
The InChIKey is DNXYGOUBHKPZQC-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H14F3N5O5S2.C10H13F2N/c18-17(19,20)30-10-1-3-11(4-2-10)32(28,29)25-6-5-24(9-13(25)15(26)27)16-23-12-7-21-22-8-14(12)31-16;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,7-8,13H,5-6,9H2,(H,26,27);3-6H,2,7,13H2,1H3/t13-;/m1./s1.
What are the key properties of [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?
[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 has a molecular weight of 674.67 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 171924529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).