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

C36H36BrFN8O4 — CID 142420576

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]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(CNC(=O)C4=C(F)CCC4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H36BrFN8O4/c1-18-8-9-29(37)42-33(18)43-35(50)27-12-36(17-41-34(49)24-6-5-7-26(24)38)13-28(36)46(27)30(48)16-45-32-19(2)10-22(23-14-39-21(4)40-15-23)11-25(32)31(44-45)20(3)47/h8-11,14-15,27-28H,5-7,12-13,16-17H2,1-4H3,(H,41,49)(H,42,43,50)/t27-,28+,36-/m0/s1
InChIKeyLEJLCMRSCCNSGX-DJSUPVAQSA-N
MW743.64 g/mol
LogP5.30
Rot. Bonds9

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

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420576) has the molecular formula C36H36BrFN8O4 and a molecular weight of 743.64 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142420576
Molecular FormulaC36H36BrFN8O4
Molecular Weight743.64 g/mol
Exact Mass742.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]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(CNC(=O)C4=C(F)CCC4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H36BrFN8O4/c1-18-8-9-29(37)42-33(18)43-35(50)27-12-36(17-41-34(49)24-6-5-7-26(24)38)13-28(36)46(27)30(48)16-45-32-19(2)10-22(23-14-39-21(4)40-15-23)11-25(32)31(44-45)20(3)47/h8-11,14-15,27-28H,5-7,12-13,16-17H2,1-4H3,(H,41,49)(H,42,43,50)/t27-,28+,36-/m0/s1
InChIKeyLEJLCMRSCCNSGX-DJSUPVAQSA-N
XLogP5.30
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
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-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420576) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]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(CNC(=O)C4=C(F)CCC4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LEJLCMRSCCNSGX-DJSUPVAQSA-N. The full InChI is InChI=1S/C36H36BrFN8O4/c1-18-8-9-29(37)42-33(18)43-35(50)27-12-36(17-41-34(49)24-6-5-7-26(24)38)13-28(36)46(27)30(48)16-45-32-19(2)10-22(23-14-39-21(4)40-15-23)11-25(32)31(44-45)20(3)47/h8-11,14-15,27-28H,5-7,12-13,16-17H2,1-4H3,(H,41,49)(H,42,43,50)/t27-,28+,36-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 743.64 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2-fluorocyclopentene-1-carbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).