1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C24H26ClF2N7O4S — CID 126617574

IUPAC1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCC(C)(C)C(=O)Nc1nc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C24H26ClF2N7O4S/c1-24(2,3)22(38)31-23-30-20-18(39-23)17(19(28)36)32-34(20)10-15(35)33-9-12(26)7-14(33)21(37)29-8-11-5-4-6-13(25)16(11)27/h4-6,12,14H,7-10H2,1-3H3,(H2,28,36)(H,29,37)(H,30,31,38)/t12-,14+/m1/s1
InChIKeyZITQXHXYEQAOIB-OCCSQVGLSA-N
MW582.03 g/mol
LogP2.62
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 126617574) has the molecular formula C24H26ClF2N7O4S and a molecular weight of 582.03 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID126617574
Molecular FormulaC24H26ClF2N7O4S
Molecular Weight582.03 g/mol
Exact Mass581.14
IUPAC Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCC(C)(C)C(=O)Nc1nc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C24H26ClF2N7O4S/c1-24(2,3)22(38)31-23-30-20-18(39-23)17(19(28)36)32-34(20)10-15(35)33-9-12(26)7-14(33)21(37)29-8-11-5-4-6-13(25)16(11)27/h4-6,12,14H,7-10H2,1-3H3,(H2,28,36)(H,29,37)(H,30,31,38)/t12-,14+/m1/s1
InChIKeyZITQXHXYEQAOIB-OCCSQVGLSA-N
XLogP2.62
TPSA152.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.03
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 126617574) is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is CC(C)(C)C(=O)Nc1nc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is ZITQXHXYEQAOIB-OCCSQVGLSA-N. The full InChI is InChI=1S/C24H26ClF2N7O4S/c1-24(2,3)22(38)31-23-30-20-18(39-23)17(19(28)36)32-34(20)10-15(35)33-9-12(26)7-14(33)21(37)29-8-11-5-4-6-13(25)16(11)27/h4-6,12,14H,7-10H2,1-3H3,(H2,28,36)(H,29,37)(H,30,31,38)/t12-,14+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 582.03 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 126617574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).