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

C29H28ClF2N7O4S — CID 126617596

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-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)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C29H28ClF2N7O4S/c1-29(2,3)27(43)36-28-35-25-23(44-28)22(24(33)41)37-39(25)13-20(40)38-12-14(31)11-19(38)26(42)34-18-10-6-8-16(21(18)32)15-7-4-5-9-17(15)30/h4-10,14,19H,11-13H2,1-3H3,(H2,33,41)(H,34,42)(H,35,36,43)/t14-,19+/m1/s1
InChIKeyWLHAOFFWQPTTLA-KUHUBIRLSA-N
MW644.10 g/mol
LogP4.61
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 126617596) has the molecular formula C29H28ClF2N7O4S and a molecular weight of 644.10 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID126617596
Molecular FormulaC29H28ClF2N7O4S
Molecular Weight644.10 g/mol
Exact Mass643.16
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-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)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C29H28ClF2N7O4S/c1-29(2,3)27(43)36-28-35-25-23(44-28)22(24(33)41)37-39(25)13-20(40)38-12-14(31)11-19(38)26(42)34-18-10-6-8-16(21(18)32)15-7-4-5-9-17(15)30/h4-10,14,19H,11-13H2,1-3H3,(H2,33,41)(H,34,42)(H,35,36,43)/t14-,19+/m1/s1
InChIKeyWLHAOFFWQPTTLA-KUHUBIRLSA-N
XLogP4.61
TPSA152.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.10
LogP ≤ 54.61
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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 126617596) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-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)Nc1cccc(-c2ccccc2Cl)c1F.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is WLHAOFFWQPTTLA-KUHUBIRLSA-N. The full InChI is InChI=1S/C29H28ClF2N7O4S/c1-29(2,3)27(43)36-28-35-25-23(44-28)22(24(33)41)37-39(25)13-20(40)38-12-14(31)11-19(38)26(42)34-18-10-6-8-16(21(18)32)15-7-4-5-9-17(15)30/h4-10,14,19H,11-13H2,1-3H3,(H2,33,41)(H,34,42)(H,35,36,43)/t14-,19+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 644.10 g/mol, XLogP of 4.61, 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-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 126617596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).