1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C32H26ClFN8O4S — CID 138626437

About 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 138626437) has the molecular formula C32H26ClFN8O4S and a molecular weight of 673.13 g/mol. Its IUPAC name is 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
• PubChem CID: 138626437
• Molecular Formula: C32H26ClFN8O4S
• Molecular Weight: 673.13 g/mol
• Exact Mass: 672.15
• IUPAC Name: 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
• SMILES: CC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3CC4C[C@H]4N3C(=O)Cn3nc(C(N)=O)c4sc(-c5cnc(C)nc5)nc43)c2F)c1
• InChI: InChI=1S/C32H26ClFN8O4S/c1-14(43)16-6-7-21(33)20(8-16)19-4-3-5-22(26(19)34)38-31(46)24-10-17-9-23(17)42(24)25(44)13-41-30-28(27(40-41)29(35)45)47-32(39-30)18-11-36-15(2)37-12-18/h3-8,11-12,17,23-24H,9-10,13H2,1-2H3,(H2,35,45)(H,38,46)/t17?,23-,24+/m1/s1
• InChIKey: JOJJUWZQUJOUKA-ZCWDRPESSA-N
• XLogP: 4.65
• TPSA: 166.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.13
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The IUPAC name of 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 138626437) is 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The canonical SMILES for 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is CC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3CC4C[C@H]4N3C(=O)Cn3nc(C(N)=O)c4sc(-c5cnc(C)nc5)nc43)c2F)c1.

What is the InChIKey of 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

The InChIKey is JOJJUWZQUJOUKA-ZCWDRPESSA-N. The full InChI is InChI=1S/C32H26ClFN8O4S/c1-14(43)16-6-7-21(33)20(8-16)19-4-3-5-22(26(19)34)38-31(46)24-10-17-9-23(17)42(24)25(44)13-41-30-28(27(40-41)29(35)45)47-32(39-30)18-11-36-15(2)37-12-18/h3-8,11-12,17,23-24H,9-10,13H2,1-2H3,(H2,35,45)(H,38,46)/t17?,23-,24+/m1/s1.

What are the key properties of 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?

1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 673.13 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3S)-3-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 138626437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).