(1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde

C57H55Br2F3N14O7S6 — CID 158086768

IUPAC(1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde
SMILESC.CC(=O)c1nn(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.O=CC(F)(F)F.O=CNc1cccc(Br)n1.S=S=S=S=S=S
InChIInChI=1S/C27H24BrN7O3.C21H21N5O2.C6H5BrN2O.C2HF3O.CH4.S6/c1-14(36)26-19-8-16(18-11-29-15(2)30-12-18)6-7-20(19)34(33-26)13-23(37)22-10-17-9-21(17)35(22)27(38)32-25-5-3-4-24(28)31-25;1-11(27)21-16-5-13(15-8-22-12(2)23-9-15)3-4-19(16)26(25-21)10-20(28)18-7-14-6-17(14)24-18;7-5-2-1-3-6(9-5)8-4-10;3-2(4,5)1-6;;1-3-5-6-4-2/h3-8,11-12,17,21-22H,9-10,13H2,1-2H3,(H,31,32,38);3-5,8-9,14,17-18,24H,6-7,10H2,1-2H3;1-4H,(H,8,9,10);1H;1H4;/t17-,21-,22+;14-,17-,18+;;;;/m11..../s1
InChIKeyFNPJZCULDMXMRV-QBPBJCPESA-N
MW1457.36 g/mol
LogP9.53
Rot. Bonds13

About (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde

(1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde (PubChem CID 158086768) has the molecular formula C57H55Br2F3N14O7S6 and a molecular weight of 1457.36 g/mol. Its IUPAC name is (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde
PubChem CID158086768
Molecular FormulaC57H55Br2F3N14O7S6
Molecular Weight1457.36 g/mol
Exact Mass1454.10
IUPAC Name(1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde
SMILESC.CC(=O)c1nn(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.O=CC(F)(F)F.O=CNc1cccc(Br)n1.S=S=S=S=S=S
InChIInChI=1S/C27H24BrN7O3.C21H21N5O2.C6H5BrN2O.C2HF3O.CH4.S6/c1-14(36)26-19-8-16(18-11-29-15(2)30-12-18)6-7-20(19)34(33-26)13-23(37)22-10-17-9-21(17)35(22)27(38)32-25-5-3-4-24(28)31-25;1-11(27)21-16-5-13(15-8-22-12(2)23-9-15)3-4-19(16)26(25-21)10-20(28)18-7-14-6-17(14)24-18;7-5-2-1-3-6(9-5)8-4-10;3-2(4,5)1-6;;1-3-5-6-4-2/h3-8,11-12,17,21-22H,9-10,13H2,1-2H3,(H,31,32,38);3-5,8-9,14,17-18,24H,6-7,10H2,1-2H3;1-4H,(H,8,9,10);1H;1H4;/t17-,21-,22+;14-,17-,18+;;;;/m11..../s1
InChIKeyFNPJZCULDMXMRV-QBPBJCPESA-N
XLogP9.53
TPSA271.80 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.36
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

Vemircopan
CID 126642840
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322902
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((5-(trifluoromethyl)pyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322961
(S)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4,4-difluoropyrrolidine-2-carboxamide
CID 126622902
(2S,4R)-1-(2-(5-(2-(1H-pyrazol-1-yl)pyrimidin-5-yl)-3-acetyl-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623140
(2S,3S,4S)-3-acetamido-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-fluoropyrrolidine-2-carboxamide
CID 126623175
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromo-3-cyclopropylpyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623179
US11407738, Example 00343
CID 126623249
(2S,4R)-1-(2-(5-(2-acetamidopyrimidin-5-yl)-3-acetyl-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623314
(2S,4R)-1-(2-(3-acetyl-5-(2-(2-amino-2-oxoethyl) pyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623358
6-(3-acetyl-1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indazol-5-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 126623395
(2S,4R)-1-(2-(3-acetyl-5-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126623457

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde (CID 158086768) is (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde is C.CC(=O)c1nn(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.O=CC(F)(F)F.O=CNc1cccc(Br)n1.S=S=S=S=S=S.
What is the InChIKey of (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde?
The InChIKey is FNPJZCULDMXMRV-QBPBJCPESA-N. The full InChI is InChI=1S/C27H24BrN7O3.C21H21N5O2.C6H5BrN2O.C2HF3O.CH4.S6/c1-14(36)26-19-8-16(18-11-29-15(2)30-12-18)6-7-20(19)34(33-26)13-23(37)22-10-17-9-21(17)35(22)27(38)32-25-5-3-4-24(28)31-25;1-11(27)21-16-5-13(15-8-22-12(2)23-9-15)3-4-19(16)26(25-21)10-20(28)18-7-14-6-17(14)24-18;7-5-2-1-3-6(9-5)8-4-10;3-2(4,5)1-6;;1-3-5-6-4-2/h3-8,11-12,17,21-22H,9-10,13H2,1-2H3,(H,31,32,38);3-5,8-9,14,17-18,24H,6-7,10H2,1-2H3;1-4H,(H,8,9,10);1H;1H4;/t17-,21-,22+;14-,17-,18+;;;;/m11..../s1.
What are the key properties of (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde?
(1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1457.36 g/mol, XLogP of 9.53, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;N-(6-bromo-2-pyridinyl)formamide;methane;sulfanylidene-[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158086768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).