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

C28H31Cl2N5O4 — CID 148670559

About (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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 148670559) has the molecular formula C28H31Cl2N5O4 and a molecular weight of 572.49 g/mol. Its IUPAC name is (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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: 148670559
• Molecular Formula: C28H31Cl2N5O4
• Molecular Weight: 572.49 g/mol
• Exact Mass: 571.18
• IUPAC Name: (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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(OCc3cc(C)[nH]n3)cc12
• InChI: InChI=1S/C28H31Cl2N5O4/c1-14(21-11-28(21,29)30)6-25(37)24-9-17-8-23(17)35(24)26(38)12-34-22-5-4-19(10-20(22)27(33-34)16(3)36)39-13-18-7-15(2)31-32-18/h4-5,7,10,14,17,21,23-24H,6,8-9,11-13H2,1-3H3,(H,31,32)/t14-,17+,21+,23+,24-/m0/s1
• InChIKey: NPPXIXBJKBWXHB-VVEPRIOCSA-N
• XLogP: 4.63
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3-[(1R)-2,2-dichlorocyclopropyl]butan-1-one (CID 148670559) is (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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(OCc3cc(C)[nH]n3)cc12.

What is the InChIKey of (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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 NPPXIXBJKBWXHB-VVEPRIOCSA-N. The full InChI is InChI=1S/C28H31Cl2N5O4/c1-14(21-11-28(21,29)30)6-25(37)24-9-17-8-23(17)35(24)26(38)12-34-22-5-4-19(10-20(22)27(33-34)16(3)36)39-13-18-7-15(2)31-32-18/h4-5,7,10,14,17,21,23-24H,6,8-9,11-13H2,1-3H3,(H,31,32)/t14-,17+,21+,23+,24-/m0/s1.

What are the key properties of (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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 572.49 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1R,3S,5R)-2-[2-[3-acetyl-5-[(5-methyl-1H-pyrazol-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 148670559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).