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

C43H47F5N8O5 — CID 142420885

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(prop-2-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420885) has the molecular formula C43H47F5N8O5 and a molecular weight of 850.89 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(prop-2-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 142420885
• Molecular Formula: C43H47F5N8O5
• Molecular Weight: 850.89 g/mol
• Exact Mass: 850.36
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(prop-2-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: C=CCOCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)C(F)(F)C=CCCCCC)C[C@@H]34)c12
• InChI: InChI=1S/C43H47F5N8O5/c1-6-8-9-10-11-14-42(44,45)40(60)51-24-41-18-32(39(59)53-38-25(3)12-13-33(52-38)43(46,47)48)56(34(41)19-41)35(58)22-55-37-29(23-61-15-7-2)16-28(30-20-49-27(5)50-21-30)17-31(37)36(54-55)26(4)57/h7,11-14,16-17,20-21,32,34H,2,6,8-10,15,18-19,22-24H2,1,3-5H3,(H,51,60)(H,52,53,59)/t32-,34+,41-/m0/s1
• InChIKey: DRRYTUKKFBPMIL-RPCXKGGPSA-N
• XLogP: 7.32
• TPSA: 161.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.89
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(prop-2-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420885) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(prop-2-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCOCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)C(F)(F)C=CCCCCC)C[C@@H]34)c12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(prop-2-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is DRRYTUKKFBPMIL-RPCXKGGPSA-N. The full InChI is InChI=1S/C43H47F5N8O5/c1-6-8-9-10-11-14-42(44,45)40(60)51-24-41-18-32(39(59)53-38-25(3)12-13-33(52-38)43(46,47)48)56(34(41)19-41)35(58)22-55-37-29(23-61-15-7-2)16-28(30-20-49-27(5)50-21-30)17-31(37)36(54-55)26(4)57/h7,11-14,16-17,20-21,32,34H,2,6,8-10,15,18-19,22-24H2,1,3-5H3,(H,51,60)(H,52,53,59)/t32-,34+,41-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(prop-2-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(prop-2-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 850.89 g/mol, XLogP of 7.32, 18 rotatable bonds, 2 hydrogen bond donors, and 10 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-enoxymethyl)indazol-1-yl]acetyl]-5-[(2,2-difluoronon-3-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).