(3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one

C27H30Cl2N6O4 — CID 148976636

About (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one

(3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one (PubChem CID 148976636) has the molecular formula C27H30Cl2N6O4 and a molecular weight of 573.48 g/mol. Its IUPAC name is (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one
• PubChem CID: 148976636
• Molecular Formula: C27H30Cl2N6O4
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.17
• IUPAC Name: (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)C[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(OCc3ncn(C)n3)cc12
• InChI: InChI=1S/C27H30Cl2N6O4/c1-14(19-10-27(19,28)29)6-23(37)22-8-16-7-21(16)35(22)25(38)11-34-20-5-4-17(9-18(20)26(32-34)15(2)36)39-12-24-30-13-33(3)31-24/h4-5,9,13-14,16,19,21-22H,6-8,10-12H2,1-3H3/t14-,16+,19+,21+,22-/m0/s1
• InChIKey: PUXSSRHOZPBLQI-FHCLIHGMSA-N
• XLogP: 3.72
• TPSA: 112.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one?

The IUPAC name of (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one (CID 148976636) is (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one.

What is the SMILES notation for (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one?

The canonical SMILES for (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)C[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(OCc3ncn(C)n3)cc12.

What is the InChIKey of (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one?

The InChIKey is PUXSSRHOZPBLQI-FHCLIHGMSA-N. The full InChI is InChI=1S/C27H30Cl2N6O4/c1-14(19-10-27(19,28)29)6-23(37)22-8-16-7-21(16)35(22)25(38)11-34-20-5-4-17(9-18(20)26(32-34)15(2)36)39-12-24-30-13-33(3)31-24/h4-5,9,13-14,16,19,21-22H,6-8,10-12H2,1-3H3/t14-,16+,19+,21+,22-/m0/s1.

What are the key properties of (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one?

(3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one has a molecular weight of 573.48 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one is sourced from PubChem (CID 148976636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).