[[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde

C69H81AtF9N21O11P2S4 — CID 161302500

IUPAC[[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde
SMILESCO[C@@H](C)c1c(C(=O)O)cnc2sc(C)nc12.CO[C@@H](C)c1c(CC(=O)Cc2cnc(-n3cnnn3)c(C(F)(F)F)c2)cnc2sc(C)nc12.CO[C@@H](C)c1c(N)cnc2sc(C)nc12.CO[C@@H](C)c1c(NC(=O)OC(C)(C)C)cnc2sc(C)nc12.Nc1cnc(-n2cnnn2)c(C(F)(F)F)c1.O=CC(F)(F)F.[2H]P([At])P(O)CCCC
InChIInChI=1S/C20H18F3N7O2S.C15H21N3O3S.C11H12N2O3S.C10H13N3OS.C7H5F3N6.C4H11AtOP2.C2HF3O/c1-10(32-3)16-13(8-25-19-17(16)27-11(2)33-19)6-14(31)4-12-5-15(20(21,22)23)18(24-7-12)30-9-26-28-29-30;1-8(20-6)11-10(18-14(19)21-15(3,4)5)7-16-13-12(11)17-9(2)22-13;1-5(16-3)8-7(11(14)15)4-12-10-9(8)13-6(2)17-10;1-5(14-3)8-7(11)4-12-10-9(8)13-6(2)15-10;8-7(9,10)5-1-4(11)2-12-6(5)16-3-13-14-15-16;1-2-3-4-8(6)7-5;3-2(4,5)1-6/h5,7-10H,4,6H2,1-3H3;7-8H,1-6H3,(H,18,19);4-5H,1-3H3,(H,14,15);4-5H,11H2,1-3H3;1-3H,11H2;6-7H,2-4H2,1H3;1H/t10-;8-;2*5-;;;/m0000.../s1/i;;;;;7D;
InChIKeyVHUPWSXAKNWYMV-FVXCAUEBSA-N
MW1952.75 g/mol
LogP15.84
Rot. Bonds20

About [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde

[[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 161302500) has the molecular formula C69H81AtF9N21O11P2S4 and a molecular weight of 1952.75 g/mol. Its IUPAC name is [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name[[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde
PubChem CID161302500
Molecular FormulaC69H81AtF9N21O11P2S4
Molecular Weight1952.75 g/mol
Exact Mass1951.46
IUPAC Name[[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde
SMILESCO[C@@H](C)c1c(C(=O)O)cnc2sc(C)nc12.CO[C@@H](C)c1c(CC(=O)Cc2cnc(-n3cnnn3)c(C(F)(F)F)c2)cnc2sc(C)nc12.CO[C@@H](C)c1c(N)cnc2sc(C)nc12.CO[C@@H](C)c1c(NC(=O)OC(C)(C)C)cnc2sc(C)nc12.Nc1cnc(-n2cnnn2)c(C(F)(F)F)c1.O=CC(F)(F)F.[2H]P([At])P(O)CCCC
InChIInChI=1S/C20H18F3N7O2S.C15H21N3O3S.C11H12N2O3S.C10H13N3OS.C7H5F3N6.C4H11AtOP2.C2HF3O/c1-10(32-3)16-13(8-25-19-17(16)27-11(2)33-19)6-14(31)4-12-5-15(20(21,22)23)18(24-7-12)30-9-26-28-29-30;1-8(20-6)11-10(18-14(19)21-15(3,4)5)7-16-13-12(11)17-9(2)22-13;1-5(16-3)8-7(11(14)15)4-12-10-9(8)13-6(2)17-10;1-5(14-3)8-7(11)4-12-10-9(8)13-6(2)15-10;8-7(9,10)5-1-4(11)2-12-6(5)16-3-13-14-15-16;1-2-3-4-8(6)7-5;3-2(4,5)1-6/h5,7-10H,4,6H2,1-3H3;7-8H,1-6H3,(H,18,19);4-5H,1-3H3,(H,14,15);4-5H,11H2,1-3H3;1-3H,11H2;6-7H,2-4H2,1H3;1H/t10-;8-;2*5-;;;/m0000.../s1/i;;;;;7D;
InChIKeyVHUPWSXAKNWYMV-FVXCAUEBSA-N
XLogP15.84
TPSA435.06 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001952.75
LogP ≤ 515.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine
CID 161207182
1-(7-Acetyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-(6-amino-2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)ethanone;1-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 161449447

Frequently Asked Questions

What is the IUPAC name of [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde (CID 161302500) is [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde is CO[C@@H](C)c1c(C(=O)O)cnc2sc(C)nc12.CO[C@@H](C)c1c(CC(=O)Cc2cnc(-n3cnnn3)c(C(F)(F)F)c2)cnc2sc(C)nc12.CO[C@@H](C)c1c(N)cnc2sc(C)nc12.CO[C@@H](C)c1c(NC(=O)OC(C)(C)C)cnc2sc(C)nc12.Nc1cnc(-n2cnnn2)c(C(F)(F)F)c1.O=CC(F)(F)F.[2H]P([At])P(O)CCCC.
What is the InChIKey of [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is VHUPWSXAKNWYMV-FVXCAUEBSA-N. The full InChI is InChI=1S/C20H18F3N7O2S.C15H21N3O3S.C11H12N2O3S.C10H13N3OS.C7H5F3N6.C4H11AtOP2.C2HF3O/c1-10(32-3)16-13(8-25-19-17(16)27-11(2)33-19)6-14(31)4-12-5-15(20(21,22)23)18(24-7-12)30-9-26-28-29-30;1-8(20-6)11-10(18-14(19)21-15(3,4)5)7-16-13-12(11)17-9(2)22-13;1-5(16-3)8-7(11(14)15)4-12-10-9(8)13-6(2)17-10;1-5(14-3)8-7(11)4-12-10-9(8)13-6(2)15-10;8-7(9,10)5-1-4(11)2-12-6(5)16-3-13-14-15-16;1-2-3-4-8(6)7-5;3-2(4,5)1-6/h5,7-10H,4,6H2,1-3H3;7-8H,1-6H3,(H,18,19);4-5H,1-3H3,(H,14,15);4-5H,11H2,1-3H3;1-3H,11H2;6-7H,2-4H2,1H3;1H/t10-;8-;2*5-;;;/m0000.../s1/i;;;;;7D;.
What are the key properties of [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde?
[[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1952.75 g/mol, XLogP of 15.84, 20 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [[butyl(hydroxy)phosphanyl]-deuteriophosphanyl]astatine;tert-butyl N-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]carbamate;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid;1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(tetrazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;6-(tetrazol-1-yl)-5-(trifluoromethyl)pyridin-3-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161302500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).