(1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H25Cl2N5O4S — CID 72709394

About (1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72709394) has the molecular formula C25H25Cl2N5O4S and a molecular weight of 562.48 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 72709394
• Molecular Formula: C25H25Cl2N5O4S
• Molecular Weight: 562.48 g/mol
• Exact Mass: 561.10
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]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)NC[C@H]2CC2(Cl)Cl)c2ccc(OCc3cscn3)cc12
• InChI: InChI=1S/C25H25Cl2N5O4S/c1-13(33)23-18-6-17(36-10-16-11-37-12-29-16)2-3-19(18)31(30-23)9-22(34)32-20-4-14(20)5-21(32)24(35)28-8-15-7-25(15,26)27/h2-3,6,11-12,14-15,20-21H,4-5,7-10H2,1H3,(H,28,35)/t14-,15-,20-,21+/m1/s1
• InChIKey: BBAPSMUGHAXKCX-LYDRAKHJSA-N
• XLogP: 3.57
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	3.57
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-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72709394) is (1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]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)NC[C@H]2CC2(Cl)Cl)c2ccc(OCc3cscn3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is BBAPSMUGHAXKCX-LYDRAKHJSA-N. The full InChI is InChI=1S/C25H25Cl2N5O4S/c1-13(33)23-18-6-17(36-10-16-11-37-12-29-16)2-3-19(18)31(30-23)9-22(34)32-20-4-14(20)5-21(32)24(35)28-8-15-7-25(15,26)27/h2-3,6,11-12,14-15,20-21H,4-5,7-10H2,1H3,(H,28,35)/t14-,15-,20-,21+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 562.48 g/mol, XLogP of 3.57, 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-(1,3-thiazol-4-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72709394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).