(2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C26H23ClF2N6O2S — CID 135221673

IUPAC(2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(C)sc12
InChIInChI=1S/C26H23ClF2N6O2S/c1-13-9-19-24(38-13)23(25(30)31)33-35(19)12-21(36)34-11-14(28)10-20(34)26(37)32-18-8-4-6-16(22(18)29)15-5-2-3-7-17(15)27/h2-9,14,20H,10-12H2,1H3,(H3,30,31)(H,32,37)/t14-,20+/m1/s1
InChIKeyAPWISKSEBJFEOB-VLIAUNLRSA-N
MW557.03 g/mol
LogP4.73
Rot. Bonds6

About (2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 135221673) has the molecular formula C26H23ClF2N6O2S and a molecular weight of 557.03 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID135221673
Molecular FormulaC26H23ClF2N6O2S
Molecular Weight557.03 g/mol
Exact Mass556.13
IUPAC Name(2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(C)sc12
InChIInChI=1S/C26H23ClF2N6O2S/c1-13-9-19-24(38-13)23(25(30)31)33-35(19)12-21(36)34-11-14(28)10-20(34)26(37)32-18-8-4-6-16(22(18)29)15-5-2-3-7-17(15)27/h2-9,14,20H,10-12H2,1H3,(H3,30,31)(H,32,37)/t14-,20+/m1/s1
InChIKeyAPWISKSEBJFEOB-VLIAUNLRSA-N
XLogP4.73
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.03
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 135221673) is (2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is [H]/N=C(\N)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(C)sc12.
What is the InChIKey of (2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is APWISKSEBJFEOB-VLIAUNLRSA-N. The full InChI is InChI=1S/C26H23ClF2N6O2S/c1-13-9-19-24(38-13)23(25(30)31)33-35(19)12-21(36)34-11-14(28)10-20(34)26(37)32-18-8-4-6-16(22(18)29)15-5-2-3-7-17(15)27/h2-9,14,20H,10-12H2,1H3,(H3,30,31)(H,32,37)/t14-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 557.03 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 135221673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).