(1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H35BrN8O4 — CID 162459735

IUPAC(1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H35BrN8O4/c1-16-5-6-27(36)39-33(16)40-34(47)31-24-9-22(24)14-43(31)35(48)32-25-10-21(25)13-42(32)28(46)15-44-30-17(2)7-20(23-11-37-19(4)38-12-23)8-26(30)29(41-44)18(3)45/h5-8,11-12,21-22,24-25,31-32H,9-10,13-15H2,1-4H3,(H,39,40,47)/t21-,22-,24-,25-,31+,32+/m1/s1
InChIKeyBWSCIISATHVMFZ-BSGUKZSSSA-N
MW711.62 g/mol
LogP4.11
Rot. Bonds7

About (1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 162459735) has the molecular formula C35H35BrN8O4 and a molecular weight of 711.62 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID162459735
Molecular FormulaC35H35BrN8O4
Molecular Weight711.62 g/mol
Exact Mass710.20
IUPAC Name(1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H35BrN8O4/c1-16-5-6-27(36)39-33(16)40-34(47)31-24-9-22(24)14-43(31)35(48)32-25-10-21(25)13-42(32)28(46)15-44-30-17(2)7-20(23-11-37-19(4)38-12-23)8-26(30)29(41-44)18(3)45/h5-8,11-12,21-22,24-25,31-32H,9-10,13-15H2,1-4H3,(H,39,40,47)/t21-,22-,24-,25-,31+,32+/m1/s1
InChIKeyBWSCIISATHVMFZ-BSGUKZSSSA-N
XLogP4.11
TPSA143.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 162459735) is (1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is BWSCIISATHVMFZ-BSGUKZSSSA-N. The full InChI is InChI=1S/C35H35BrN8O4/c1-16-5-6-27(36)39-33(16)40-34(47)31-24-9-22(24)14-43(31)35(48)32-25-10-21(25)13-42(32)28(46)15-44-30-17(2)7-20(23-11-37-19(4)38-12-23)8-26(30)29(41-44)18(3)45/h5-8,11-12,21-22,24-25,31-32H,9-10,13-15H2,1-4H3,(H,39,40,47)/t21-,22-,24-,25-,31+,32+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 711.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 162459735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).