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

C29H28ClF2N7O4S — CID 126622933

IUPACN-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide
SMILESCC(C)(C)C(=O)Nc1nc2n[nH]c(C(=O)NCC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(-c4ccccc4Cl)c3F)c2s1
InChIInChI=1S/C29H28ClF2N7O4S/c1-29(2,3)27(43)36-28-35-24-23(44-28)22(37-38-24)26(42)33-12-20(40)39-13-14(31)11-19(39)25(41)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,(H,33,42)(H,34,41)(H2,35,36,37,38,43)/t14-,19+/m1/s1
InChIKeyOEXDDTAZPNBKIM-KUHUBIRLSA-N
MW644.10 g/mol
LogP4.77
Rot. Bonds7

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

N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide (PubChem CID 126622933) has the molecular formula C29H28ClF2N7O4S and a molecular weight of 644.10 g/mol. Its IUPAC name is N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide
PubChem CID126622933
Molecular FormulaC29H28ClF2N7O4S
Molecular Weight644.10 g/mol
Exact Mass643.16
IUPAC NameN-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide
SMILESCC(C)(C)C(=O)Nc1nc2n[nH]c(C(=O)NCC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(-c4ccccc4Cl)c3F)c2s1
InChIInChI=1S/C29H28ClF2N7O4S/c1-29(2,3)27(43)36-28-35-24-23(44-28)22(37-38-24)26(42)33-12-20(40)39-13-14(31)11-19(39)25(41)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,(H,33,42)(H,34,41)(H2,35,36,37,38,43)/t14-,19+/m1/s1
InChIKeyOEXDDTAZPNBKIM-KUHUBIRLSA-N
XLogP4.77
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.10
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide (CID 126622933) is N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide is CC(C)(C)C(=O)Nc1nc2n[nH]c(C(=O)NCC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(-c4ccccc4Cl)c3F)c2s1.
What is the InChIKey of N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is OEXDDTAZPNBKIM-KUHUBIRLSA-N. The full InChI is InChI=1S/C29H28ClF2N7O4S/c1-29(2,3)27(43)36-28-35-24-23(44-28)22(37-38-24)26(42)33-12-20(40)39-13-14(31)11-19(39)25(41)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,(H,33,42)(H,34,41)(H2,35,36,37,38,43)/t14-,19+/m1/s1.
What are the key properties of N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide?
N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 644.10 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 126622933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).