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

C38H40BrFN8O4 — CID 170349480

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCC(C)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3cc(F)cc(Br)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C38H40BrFN8O4/c1-6-8-10-21(3)36(51)43-20-38-15-29(37(52)45-32-14-27(40)13-31(39)44-32)48(30(38)16-38)33(50)19-47-35-24(9-7-2)11-25(26-17-41-23(5)42-18-26)12-28(35)34(46-47)22(4)49/h6-7,11-14,17-18,21,29-30H,1-2,8-10,15-16,19-20H2,3-5H3,(H,43,51)(H,44,45,52)/t21?,29-,30+,38-/m0/s1
InChIKeyDJEZMRQUCUMZTD-FBYIHGGXSA-N
MW771.69 g/mol
LogP5.75
Rot. Bonds14

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170349480) has the molecular formula C38H40BrFN8O4 and a molecular weight of 771.69 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID170349480
Molecular FormulaC38H40BrFN8O4
Molecular Weight771.69 g/mol
Exact Mass770.23
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCC(C)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3cc(F)cc(Br)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C38H40BrFN8O4/c1-6-8-10-21(3)36(51)43-20-38-15-29(37(52)45-32-14-27(40)13-31(39)44-32)48(30(38)16-38)33(50)19-47-35-24(9-7-2)11-25(26-17-41-23(5)42-18-26)12-28(35)34(46-47)22(4)49/h6-7,11-14,17-18,21,29-30H,1-2,8-10,15-16,19-20H2,3-5H3,(H,43,51)(H,44,45,52)/t21?,29-,30+,38-/m0/s1
InChIKeyDJEZMRQUCUMZTD-FBYIHGGXSA-N
XLogP5.75
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.69
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170349480) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCCC(C)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3cc(F)cc(Br)n3)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DJEZMRQUCUMZTD-FBYIHGGXSA-N. The full InChI is InChI=1S/C38H40BrFN8O4/c1-6-8-10-21(3)36(51)43-20-38-15-29(37(52)45-32-14-27(40)13-31(39)44-32)48(30(38)16-38)33(50)19-47-35-24(9-7-2)11-25(26-17-41-23(5)42-18-26)12-28(35)34(46-47)22(4)49/h6-7,11-14,17-18,21,29-30H,1-2,8-10,15-16,19-20H2,3-5H3,(H,43,51)(H,44,45,52)/t21?,29-,30+,38-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 771.69 g/mol, XLogP of 5.75, 14 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-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-4-fluoro-2-pyridinyl)-5-[(2-methylhex-5-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170349480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).