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-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C34H27ClFN9O4S — CID 126643099

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-methylpyrazolo[1,5-a]pyrimidin-6-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(-c5cnc6cc(C)nn6c5)nc43)c2F)c1
InChIInChI=1S/C34H27ClFN9O4S/c1-15-8-26-38-12-19(13-43(26)41-15)34-40-32-30(50-34)29(31(37)48)42-44(32)14-27(47)45-24-10-18(24)11-25(45)33(49)39-23-5-3-4-20(28(23)36)21-9-17(16(2)46)6-7-22(21)35/h3-9,12-13,18,24-25H,10-11,14H2,1-2H3,(H2,37,48)(H,39,49)/t18-,24-,25+/m1/s1
InChIKeySSKKVINZQGUGIW-XYHYBEPMSA-N
MW712.17 g/mol
LogP4.90
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-methylpyrazolo[1,5-a]pyrimidin-6-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-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 126643099) has the molecular formula C34H27ClFN9O4S and a molecular weight of 712.17 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-methylpyrazolo[1,5-a]pyrimidin-6-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-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID126643099
Molecular FormulaC34H27ClFN9O4S
Molecular Weight712.17 g/mol
Exact Mass711.16
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-methylpyrazolo[1,5-a]pyrimidin-6-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(-c5cnc6cc(C)nn6c5)nc43)c2F)c1
InChIInChI=1S/C34H27ClFN9O4S/c1-15-8-26-38-12-19(13-43(26)41-15)34-40-32-30(50-34)29(31(37)48)42-44(32)14-27(47)45-24-10-18(24)11-25(45)33(49)39-23-5-3-4-20(28(23)36)21-9-17(16(2)46)6-7-22(21)35/h3-9,12-13,18,24-25H,10-11,14H2,1-2H3,(H2,37,48)(H,39,49)/t18-,24-,25+/m1/s1
InChIKeySSKKVINZQGUGIW-XYHYBEPMSA-N
XLogP4.90
TPSA170.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.17
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide with MolForge

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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-methylpyrazolo[1,5-a]pyrimidin-6-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-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 126643099) 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-methylpyrazolo[1,5-a]pyrimidin-6-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-methylpyrazolo[1,5-a]pyrimidin-6-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-methylpyrazolo[1,5-a]pyrimidin-6-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(-c5cnc6cc(C)nn6c5)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-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is SSKKVINZQGUGIW-XYHYBEPMSA-N. The full InChI is InChI=1S/C34H27ClFN9O4S/c1-15-8-26-38-12-19(13-43(26)41-15)34-40-32-30(50-34)29(31(37)48)42-44(32)14-27(47)45-24-10-18(24)11-25(45)33(49)39-23-5-3-4-20(28(23)36)21-9-17(16(2)46)6-7-22(21)35/h3-9,12-13,18,24-25H,10-11,14H2,1-2H3,(H2,37,48)(H,39,49)/t18-,24-,25+/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-methylpyrazolo[1,5-a]pyrimidin-6-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-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 712.17 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 126643099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).