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

C35H36BrN7O4 — CID 135318883

IUPAC(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C35H36BrN7O4/c1-6-8-23-12-24(25-16-37-22(5)38-17-25)13-26-31(21(4)44)41-42(32(23)26)18-30(45)43-27(14-35(15-28(35)43)19-47-11-7-2)34(46)40-33-20(3)9-10-29(36)39-33/h6-7,9-10,12-13,16-17,27-28H,1-2,8,11,14-15,18-19H2,3-5H3,(H,39,40,46)/t27-,28+,35-/m0/s1
InChIKeyKLQNREOAFYQVGV-UFEHBCDASA-N
MW698.62 g/mol
LogP5.40
Rot. Bonds12

About (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-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-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318883) has the molecular formula C35H36BrN7O4 and a molecular weight of 698.62 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-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-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318883
Molecular FormulaC35H36BrN7O4
Molecular Weight698.62 g/mol
Exact Mass697.20
IUPAC Name(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(CC=C)c43)[C@@H]1C2
InChIInChI=1S/C35H36BrN7O4/c1-6-8-23-12-24(25-16-37-22(5)38-17-25)13-26-31(21(4)44)41-42(32(23)26)18-30(45)43-27(14-35(15-28(35)43)19-47-11-7-2)34(46)40-33-20(3)9-10-29(36)39-33/h6-7,9-10,12-13,16-17,27-28H,1-2,8,11,14-15,18-19H2,3-5H3,(H,39,40,46)/t27-,28+,35-/m0/s1
InChIKeyKLQNREOAFYQVGV-UFEHBCDASA-N
XLogP5.40
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.62
LogP ≤ 55.40
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'}

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

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Related Compounds

Danicopan
CID 118323590
Alxn2080
CID 135318628
Vemircopan
CID 126642840
1-[2-[(1R,3S,5S)-3-[(6-bromo-2-pyridinyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 88921970
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322887
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322897
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322902
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((4-fluoropyridin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322903
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((2-methoxypyrimidin-5-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322907
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((5-methylpyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322927
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((5-fluoropyridin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322956
1-(2-((1R,3S,5R)-3-(6-bromopyridin-2-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-((5-(trifluoromethyl)pyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322961

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-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-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318883) is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-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-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-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-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)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,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-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 KLQNREOAFYQVGV-UFEHBCDASA-N. The full InChI is InChI=1S/C35H36BrN7O4/c1-6-8-23-12-24(25-16-37-22(5)38-17-25)13-26-31(21(4)44)41-42(32(23)26)18-30(45)43-27(14-35(15-28(35)43)19-47-11-7-2)34(46)40-33-20(3)9-10-29(36)39-33/h6-7,9-10,12-13,16-17,27-28H,1-2,8,11,14-15,18-19H2,3-5H3,(H,39,40,46)/t27-,28+,35-/m0/s1.
What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-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-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-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 698.62 g/mol, XLogP of 5.40, 12 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-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-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 135318883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).