(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C34H35BrF2N8O3 — CID 161263317

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(CN4CCCC(F)(F)C4)nc3)cc12
InChIInChI=1S/C34H35BrF2N8O3/c1-19-5-8-27(35)40-31(19)41-32(48)25-12-33(3)13-26(33)45(25)29(47)17-44-24-7-6-21(11-23(24)30(42-44)20(2)46)22-14-38-28(39-15-22)16-43-10-4-9-34(36,37)18-43/h5-8,11,14-15,25-26H,4,9-10,12-13,16-18H2,1-3H3,(H,40,41,48)/t25-,26+,33-/m0/s1
InChIKeyVCVSPYAZPMIGID-REYAJUCUSA-N
MW721.61 g/mol
LogP5.41
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 161263317) has the molecular formula C34H35BrF2N8O3 and a molecular weight of 721.61 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID161263317
Molecular FormulaC34H35BrF2N8O3
Molecular Weight721.61 g/mol
Exact Mass720.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(CN4CCCC(F)(F)C4)nc3)cc12
InChIInChI=1S/C34H35BrF2N8O3/c1-19-5-8-27(35)40-31(19)41-32(48)25-12-33(3)13-26(33)45(25)29(47)17-44-24-7-6-21(11-23(24)30(42-44)20(2)46)22-14-38-28(39-15-22)16-43-10-4-9-34(36,37)18-43/h5-8,11,14-15,25-26H,4,9-10,12-13,16-18H2,1-3H3,(H,40,41,48)/t25-,26+,33-/m0/s1
InChIKeyVCVSPYAZPMIGID-REYAJUCUSA-N
XLogP5.41
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

Danicopan
CID 118323590
Alxn2080
CID 135318628
Vemircopan
CID 126642840
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide
CID 72705807
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 134145794
US11447465, Cmp No. T-9
CID 153298818
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137647883
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 89183844
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-ethylpyrazolo[5,4-c]pyridine-3-carboxamide
CID 89183949
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 89184050
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylpyrazolo[5,4-c]pyridine-3-carboxamide
CID 89184089
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide
CID 89184102

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 161263317) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(CN4CCCC(F)(F)C4)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VCVSPYAZPMIGID-REYAJUCUSA-N. The full InChI is InChI=1S/C34H35BrF2N8O3/c1-19-5-8-27(35)40-31(19)41-32(48)25-12-33(3)13-26(33)45(25)29(47)17-44-24-7-6-21(11-23(24)30(42-44)20(2)46)22-14-38-28(39-15-22)16-43-10-4-9-34(36,37)18-43/h5-8,11,14-15,25-26H,4,9-10,12-13,16-18H2,1-3H3,(H,40,41,48)/t25-,26+,33-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 721.61 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(3,3-difluoropiperidin-1-yl)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 161263317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).