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

C33H30ClFN8O4S — CID 126670867

IUPAC1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-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](C)[C@@H](C)N3C(=O)Cn3nc(C(N)=O)c4sc(-c5cnc(C)nc5)nc43)c2F)c1
InChIInChI=1S/C33H30ClFN8O4S/c1-15-10-25(32(47)39-24-7-5-6-21(27(24)35)22-11-19(17(3)44)8-9-23(22)34)43(16(15)2)26(45)14-42-31-29(28(41-42)30(36)46)48-33(40-31)20-12-37-18(4)38-13-20/h5-9,11-13,15-16,25H,10,14H2,1-4H3,(H2,36,46)(H,39,47)/t15-,16-,25+/m1/s1
InChIKeyVNQZFMVVVHDSPN-RKPUJPDHSA-N
MW689.17 g/mol
LogP5.28
Rot. Bonds8

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

1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 126670867) has the molecular formula C33H30ClFN8O4S and a molecular weight of 689.17 g/mol. Its IUPAC name is 1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID126670867
Molecular FormulaC33H30ClFN8O4S
Molecular Weight689.17 g/mol
Exact Mass688.18
IUPAC Name1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-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](C)[C@@H](C)N3C(=O)Cn3nc(C(N)=O)c4sc(-c5cnc(C)nc5)nc43)c2F)c1
InChIInChI=1S/C33H30ClFN8O4S/c1-15-10-25(32(47)39-24-7-5-6-21(27(24)35)22-11-19(17(3)44)8-9-23(22)34)43(16(15)2)26(45)14-42-31-29(28(41-42)30(36)46)48-33(40-31)20-12-37-18(4)38-13-20/h5-9,11-13,15-16,25H,10,14H2,1-4H3,(H2,36,46)(H,39,47)/t15-,16-,25+/m1/s1
InChIKeyVNQZFMVVVHDSPN-RKPUJPDHSA-N
XLogP5.28
TPSA166.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.17
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-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-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The IUPAC name of 1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 126670867) is 1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-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-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-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](C)[C@@H](C)N3C(=O)Cn3nc(C(N)=O)c4sc(-c5cnc(C)nc5)nc43)c2F)c1.
What is the InChIKey of 1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is VNQZFMVVVHDSPN-RKPUJPDHSA-N. The full InChI is InChI=1S/C33H30ClFN8O4S/c1-15-10-25(32(47)39-24-7-5-6-21(27(24)35)22-11-19(17(3)44)8-9-23(22)34)43(16(15)2)26(45)14-42-31-29(28(41-42)30(36)46)48-33(40-31)20-12-37-18(4)38-13-20/h5-9,11-13,15-16,25H,10,14H2,1-4H3,(H2,36,46)(H,39,47)/t15-,16-,25+/m1/s1.
What are the key properties of 1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 689.17 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3R,5S)-5-[[3-(5-acetyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2,3-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 126670867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).