(1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C37H40BrFN8O4 — CID 166767307

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3cc(C)c(F)c(Br)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC)c43)[C@@H]1C2
InChIInChI=1S/C37H40BrFN8O4/c1-6-8-9-10-30(49)42-19-37-14-27(36(51)44-29-11-20(3)32(39)35(38)43-29)47(28(37)15-37)31(50)18-46-34-23(7-2)12-24(25-16-40-22(5)41-17-25)13-26(34)33(45-46)21(4)48/h6,11-13,16-17,27-28H,1,7-10,14-15,18-19H2,2-5H3,(H,42,49)(H,43,44,51)/t27-,28+,37-/m0/s1
InChIKeyJUWRIPVUYPMAKM-KDQDRUBRSA-N
MW759.68 g/mol
LogP5.64
Rot. Bonds13

About (1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166767307) has the molecular formula C37H40BrFN8O4 and a molecular weight of 759.68 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166767307
Molecular FormulaC37H40BrFN8O4
Molecular Weight759.68 g/mol
Exact Mass758.23
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3cc(C)c(F)c(Br)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC)c43)[C@@H]1C2
InChIInChI=1S/C37H40BrFN8O4/c1-6-8-9-10-30(49)42-19-37-14-27(36(51)44-29-11-20(3)32(39)35(38)43-29)47(28(37)15-37)31(50)18-46-34-23(7-2)12-24(25-16-40-22(5)41-17-25)13-26(34)33(45-46)21(4)48/h6,11-13,16-17,27-28H,1,7-10,14-15,18-19H2,2-5H3,(H,42,49)(H,43,44,51)/t27-,28+,37-/m0/s1
InChIKeyJUWRIPVUYPMAKM-KDQDRUBRSA-N
XLogP5.64
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.68
LogP ≤ 55.64
H-Bond Donors ≤ 52
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,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166767307) is (1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCCCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3cc(C)c(F)c(Br)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC)c43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is JUWRIPVUYPMAKM-KDQDRUBRSA-N. The full InChI is InChI=1S/C37H40BrFN8O4/c1-6-8-9-10-30(49)42-19-37-14-27(36(51)44-29-11-20(3)32(39)35(38)43-29)47(28(37)15-37)31(50)18-46-34-23(7-2)12-24(25-16-40-22(5)41-17-25)13-26(34)33(45-46)21(4)48/h6,11-13,16-17,27-28H,1,7-10,14-15,18-19H2,2-5H3,(H,42,49)(H,43,44,51)/t27-,28+,37-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 759.68 g/mol, XLogP of 5.64, 13 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-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-4-methyl-2-pyridinyl)-5-[(hex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166767307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).