(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H28Cl2N6O4 — CID 72709395

About (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72709395) has the molecular formula C27H28Cl2N6O4 and a molecular weight of 571.47 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 72709395
• Molecular Formula: C27H28Cl2N6O4
• Molecular Weight: 571.47 g/mol
• Exact Mass: 570.15
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC2C(C)C2(Cl)Cl)c2ccc(OCc3ncccn3)cc12
• InChI: InChI=1S/C27H28Cl2N6O4/c1-14-19(27(14,28)29)11-32-26(38)22-9-16-8-21(16)35(22)24(37)12-34-20-5-4-17(10-18(20)25(33-34)15(2)36)39-13-23-30-6-3-7-31-23/h3-7,10,14,16,19,21-22H,8-9,11-13H2,1-2H3,(H,32,38)/t14?,16-,19?,21-,22+/m1/s1
• InChIKey: JCKWSCOGPWSJDQ-JVWMDVNISA-N
• XLogP: 3.15
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72709395) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC2C(C)C2(Cl)Cl)c2ccc(OCc3ncccn3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is JCKWSCOGPWSJDQ-JVWMDVNISA-N. The full InChI is InChI=1S/C27H28Cl2N6O4/c1-14-19(27(14,28)29)11-32-26(38)22-9-16-8-21(16)35(22)24(37)12-34-20-5-4-17(10-18(20)25(33-34)15(2)36)39-13-23-30-6-3-7-31-23/h3-7,10,14,16,19,21-22H,8-9,11-13H2,1-2H3,(H,32,38)/t14?,16-,19?,21-,22+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 571.47 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(2,2-dichloro-3-methylcyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72709395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).