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

C36H38BrN7O4 — CID 135318238

IUPAC(1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c12
InChIInChI=1S/C36H38BrN7O4/c1-6-8-9-24-13-25(26-17-38-23(5)39-18-26)14-27-32(22(4)45)42-43(33(24)27)19-31(46)44-28(15-36(16-29(36)44)20-48-12-7-2)35(47)41-34-21(3)10-11-30(37)40-34/h6-7,10-11,13-14,17-18,28-29H,1-2,8-9,12,15-16,19-20H2,3-5H3,(H,40,41,47)/t28-,29+,36-/m0/s1
InChIKeyLCTANYJICLSULR-WEPHICOPSA-N
MW712.65 g/mol
LogP5.79
Rot. Bonds13

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

(1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318238) has the molecular formula C36H38BrN7O4 and a molecular weight of 712.65 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318238
Molecular FormulaC36H38BrN7O4
Molecular Weight712.65 g/mol
Exact Mass711.22
IUPAC Name(1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c12
InChIInChI=1S/C36H38BrN7O4/c1-6-8-9-24-13-25(26-17-38-23(5)39-18-26)14-27-32(22(4)45)42-43(33(24)27)19-31(46)44-28(15-36(16-29(36)44)20-48-12-7-2)35(47)41-34-21(3)10-11-30(37)40-34/h6-7,10-11,13-14,17-18,28-29H,1-2,8-9,12,15-16,19-20H2,3-5H3,(H,40,41,47)/t28-,29+,36-/m0/s1
InChIKeyLCTANYJICLSULR-WEPHICOPSA-N
XLogP5.79
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318238) is (1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(Br)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c12.
What is the InChIKey of (1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LCTANYJICLSULR-WEPHICOPSA-N. The full InChI is InChI=1S/C36H38BrN7O4/c1-6-8-9-24-13-25(26-17-38-23(5)39-18-26)14-27-32(22(4)45)42-43(33(24)27)19-31(46)44-28(15-36(16-29(36)44)20-48-12-7-2)35(47)41-34-21(3)10-11-30(37)40-34/h6-7,10-11,13-14,17-18,28-29H,1-2,8-9,12,15-16,19-20H2,3-5H3,(H,40,41,47)/t28-,29+,36-/m0/s1.
What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 712.65 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-2-[2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).