1-[2-[(1R,3S,5R)-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 126643157

IUPAC1-[2-[(1R,3S,5R)-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
SMILESCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@H]4C[C@H]4N3C(=O)Cn3nc(C(N)=O)c4sc(-c5cnc(C)nc5)nc43)c2F)c1
InChIInChI=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
InChIKeyJOJJUWZQUJOUKA-VEYWIMSWSA-N
MW673.13 g/mol
LogP4.65
Rot. Bonds8

About 1-[2-[(1R,3S,5R)-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,5R)-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 126643157) has the molecular formula C32H26ClFN8O4S and a molecular weight of 673.13 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-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 Name1-[2-[(1R,3S,5R)-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 CID126643157
Molecular FormulaC32H26ClFN8O4S
Molecular Weight673.13 g/mol
Exact Mass672.15
IUPAC Name1-[2-[(1R,3S,5R)-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
SMILESCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@H]4C[C@H]4N3C(=O)Cn3nc(C(N)=O)c4sc(-c5cnc(C)nc5)nc43)c2F)c1
InChIInChI=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
InChIKeyJOJJUWZQUJOUKA-VEYWIMSWSA-N
XLogP4.65
TPSA166.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.13
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[(1R,3S,5R)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-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,5R)-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 126643157) is 1-[2-[(1R,3S,5R)-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,5R)-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,5R)-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]3C[C@H]4C[C@H]4N3C(=O)Cn3nc(C(N)=O)c4sc(-c5cnc(C)nc5)nc43)c2F)c1.
What is the InChIKey of 1-[2-[(1R,3S,5R)-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-VEYWIMSWSA-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,5R)-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,5R)-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,5R)-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 126643157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).