methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate

C30H25ClFN5O5 — CID 126638704

About methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate

methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate (PubChem CID 126638704) has the molecular formula C30H25ClFN5O5 and a molecular weight of 590.01 g/mol. Its IUPAC name is methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate
• PubChem CID: 126638704
• Molecular Formula: C30H25ClFN5O5
• Molecular Weight: 590.01 g/mol
• Exact Mass: 589.15
• IUPAC Name: methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1C2C[C@@H]2C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
• InChI: InChI=1S/C30H25ClFN5O5/c1-42-30(41)15-9-10-22-19(11-15)27(28(33)39)35-36(22)14-25(38)37-23-12-16(23)13-24(37)29(40)34-21-8-4-6-18(26(21)32)17-5-2-3-7-20(17)31/h2-11,16,23-24H,12-14H2,1H3,(H2,33,39)(H,34,40)/t16-,23?,24+/m1/s1
• InChIKey: AZOTWYYGMSIZSN-MNBBVKKWSA-N
• XLogP: 4.01
• TPSA: 136.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.01
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate?

The IUPAC name of methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate (CID 126638704) is methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate.

What is the SMILES notation for methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate?

The canonical SMILES for methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1C2C[C@@H]2C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.

What is the InChIKey of methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate?

The InChIKey is AZOTWYYGMSIZSN-MNBBVKKWSA-N. The full InChI is InChI=1S/C30H25ClFN5O5/c1-42-30(41)15-9-10-22-19(11-15)27(28(33)39)35-36(22)14-25(38)37-23-12-16(23)13-24(37)29(40)34-21-8-4-6-18(26(21)32)17-5-2-3-7-20(17)31/h2-11,16,23-24H,12-14H2,1H3,(H2,33,39)(H,34,40)/t16-,23?,24+/m1/s1.

What are the key properties of methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate?

methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate has a molecular weight of 590.01 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate is sourced from PubChem (CID 126638704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).