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

C25H21ClF2N6O3S — CID 126618493

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCc1nc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C25H21ClF2N6O3S/c1-12-30-24-22(38-12)21(23(29)36)32-34(24)11-19(35)33-10-13(27)9-18(33)25(37)31-17-8-4-6-15(20(17)28)14-5-2-3-7-16(14)26/h2-8,13,18H,9-11H2,1H3,(H2,29,36)(H,31,37)/t13-,18+/m1/s1
InChIKeyGVYNLHHRSCGHAC-ACJLOTCBSA-N
MW559.00 g/mol
LogP3.94
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[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-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 126618493) has the molecular formula C25H21ClF2N6O3S and a molecular weight of 559.00 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[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-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID126618493
Molecular FormulaC25H21ClF2N6O3S
Molecular Weight559.00 g/mol
Exact Mass558.11
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCc1nc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C25H21ClF2N6O3S/c1-12-30-24-22(38-12)21(23(29)36)32-34(24)11-19(35)33-10-13(27)9-18(33)25(37)31-17-8-4-6-15(20(17)28)14-5-2-3-7-16(14)26/h2-8,13,18H,9-11H2,1H3,(H2,29,36)(H,31,37)/t13-,18+/m1/s1
InChIKeyGVYNLHHRSCGHAC-ACJLOTCBSA-N
XLogP3.94
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.00
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[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-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[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-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 126618493) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[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-methylpyrazolo[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-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide is Cc1nc2c(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-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is GVYNLHHRSCGHAC-ACJLOTCBSA-N. The full InChI is InChI=1S/C25H21ClF2N6O3S/c1-12-30-24-22(38-12)21(23(29)36)32-34(24)11-19(35)33-10-13(27)9-18(33)25(37)31-17-8-4-6-15(20(17)28)14-5-2-3-7-16(14)26/h2-8,13,18H,9-11H2,1H3,(H2,29,36)(H,31,37)/t13-,18+/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-methylpyrazolo[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-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 559.00 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylpyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 126618493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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