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

C35H36BrN7O5 — CID 135318165

IUPAC(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@]2(COCC=C)C[C@@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C35H36BrN7O5/c1-5-11-47-19-24-8-10-30(36)39-33(24)40-34(46)28-14-35(20-48-12-6-2)15-29(35)43(28)31(45)18-42-27-9-7-23(25-16-37-22(4)38-17-25)13-26(27)32(41-42)21(3)44/h5-10,13,16-17,28-29H,1-2,11-12,14-15,18-20H2,3-4H3,(H,39,40,46)/t28-,29-,35+/m0/s1
InChIKeyHXXJYOJMDHFDMA-AZRGUZCDSA-N
MW714.62 g/mol
LogP5.07
Rot. Bonds14

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

(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318165) has the molecular formula C35H36BrN7O5 and a molecular weight of 714.62 g/mol. Its IUPAC name is (1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318165
Molecular FormulaC35H36BrN7O5
Molecular Weight714.62 g/mol
Exact Mass713.20
IUPAC Name(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@]2(COCC=C)C[C@@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C35H36BrN7O5/c1-5-11-47-19-24-8-10-30(36)39-33(24)40-34(46)28-14-35(20-48-12-6-2)15-29(35)43(28)31(45)18-42-27-9-7-23(25-16-37-22(4)38-17-25)13-26(27)32(41-42)21(3)44/h5-10,13,16-17,28-29H,1-2,11-12,14-15,18-20H2,3-4H3,(H,39,40,46)/t28-,29-,35+/m0/s1
InChIKeyHXXJYOJMDHFDMA-AZRGUZCDSA-N
XLogP5.07
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 (1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318165) is (1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@]2(COCC=C)C[C@@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.
What is the InChIKey of (1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HXXJYOJMDHFDMA-AZRGUZCDSA-N. The full InChI is InChI=1S/C35H36BrN7O5/c1-5-11-47-19-24-8-10-30(36)39-33(24)40-34(46)28-14-35(20-48-12-6-2)15-29(35)43(28)31(45)18-42-27-9-7-23(25-16-37-22(4)38-17-25)13-26(27)32(41-42)21(3)44/h5-10,13,16-17,28-29H,1-2,11-12,14-15,18-20H2,3-4H3,(H,39,40,46)/t28-,29-,35+/m0/s1.
What are the key properties of (1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 714.62 g/mol, XLogP of 5.07, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).