1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide

C25H20ClF2N5O3S — CID 118343155

IUPAC1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CCC[C@]2(F)C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccsc12
InChIInChI=1S/C25H20ClF2N5O3S/c26-16-7-2-1-5-14(16)15-6-3-8-17(20(15)27)30-24(36)25(28)10-4-11-32(25)19(34)13-33-18-9-12-37-22(18)21(31-33)23(29)35/h1-3,5-9,12H,4,10-11,13H2,(H2,29,35)(H,30,36)/t25-/m1/s1
InChIKeyFKTBABUQPXZERD-RUZDIDTESA-N
MW543.98 g/mol
LogP4.58
Rot. Bonds6

About 1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide

1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 118343155) has the molecular formula C25H20ClF2N5O3S and a molecular weight of 543.98 g/mol. Its IUPAC name is 1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide
PubChem CID118343155
Molecular FormulaC25H20ClF2N5O3S
Molecular Weight543.98 g/mol
Exact Mass543.09
IUPAC Name1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CCC[C@]2(F)C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccsc12
InChIInChI=1S/C25H20ClF2N5O3S/c26-16-7-2-1-5-14(16)15-6-3-8-17(20(15)27)30-24(36)25(28)10-4-11-32(25)19(34)13-33-18-9-12-37-22(18)21(31-33)23(29)35/h1-3,5-9,12H,4,10-11,13H2,(H2,29,35)(H,30,36)/t25-/m1/s1
InChIKeyFKTBABUQPXZERD-RUZDIDTESA-N
XLogP4.58
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.98
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide (CID 118343155) is 1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CCC[C@]2(F)C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccsc12.
What is the InChIKey of 1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide?
The InChIKey is FKTBABUQPXZERD-RUZDIDTESA-N. The full InChI is InChI=1S/C25H20ClF2N5O3S/c26-16-7-2-1-5-14(16)15-6-3-8-17(20(15)27)30-24(36)25(28)10-4-11-32(25)19(34)13-33-18-9-12-37-22(18)21(31-33)23(29)35/h1-3,5-9,12H,4,10-11,13H2,(H2,29,35)(H,30,36)/t25-/m1/s1.
What are the key properties of 1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide?
1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide has a molecular weight of 543.98 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 118343155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).