1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

C29H21F4N7O4 — CID 118322984

About 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322984) has the molecular formula C29H21F4N7O4 and a molecular weight of 607.52 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
• PubChem CID: 118322984
• Molecular Formula: C29H21F4N7O4
• Molecular Weight: 607.52 g/mol
• Exact Mass: 607.16
• IUPAC Name: 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(C#Cc3ncccn3)cc12
• InChI: InChI=1S/C29H21F4N7O4/c30-25-18(3-1-4-22(25)44-29(31,32)33)37-28(43)21-13-16-12-20(16)40(21)24(41)14-39-19-7-5-15(6-8-23-35-9-2-10-36-23)11-17(19)26(38-39)27(34)42/h1-5,7,9-11,16,20-21H,12-14H2,(H2,34,42)(H,37,43)/t16-,20-,21+/m1/s1
• InChIKey: WPDHFLXDSWNCKP-HBGVWJBISA-N
• XLogP: 2.99
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.52
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322984) is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(C#Cc3ncccn3)cc12.

What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The InChIKey is WPDHFLXDSWNCKP-HBGVWJBISA-N. The full InChI is InChI=1S/C29H21F4N7O4/c30-25-18(3-1-4-22(25)44-29(31,32)33)37-28(43)21-13-16-12-20(16)40(21)24(41)14-39-19-7-5-15(6-8-23-35-9-2-10-36-23)11-17(19)26(38-39)27(34)42/h1-5,7,9-11,16,20-21H,12-14H2,(H2,34,42)(H,37,43)/t16-,20-,21+/m1/s1.

What are the key properties of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 607.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).