(2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide

C40H36Cl2F2N10O7S4 — CID 159418432

About (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide

(2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide (PubChem CID 159418432) has the molecular formula C40H36Cl2F2N10O7S4 and a molecular weight of 1005.96 g/mol. Its IUPAC name is (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide
• PubChem CID: 159418432
• Molecular Formula: C40H36Cl2F2N10O7S4
• Molecular Weight: 1005.96 g/mol
• Exact Mass: 1004.10
• IUPAC Name: (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cn1)[C@H](CCO)N1CCc2c1ccc(F)c2Cl.O=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cn1
• InChI: InChI=1S/C20H19ClFN5O4S2.C20H17ClFN5O3S2/c21-18-13-5-8-27(15(13)3-2-14(18)22)16(6-9-28)19(29)25-17-4-1-12(11-24-17)33(30,31)26-20-23-7-10-32-20;21-18-13-5-8-26(15(13)3-2-14(18)22)16-6-9-27(19(16)28)17-4-1-12(11-24-17)32(29,30)25-20-23-7-10-31-20/h1-4,7,10-11,16,28H,5-6,8-9H2,(H,23,26)(H,24,25,29);1-4,7,10-11,16H,5-6,8-9H2,(H,23,25)/t2*16-/m00/s1
• InChIKey: LPLPGLRCYALNHG-QSZVZPBDSA-N
• XLogP: 6.18
• TPSA: 220.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.96
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?

The IUPAC name of (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide (CID 159418432) is (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide.

What is the SMILES notation for (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide is O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cn1)[C@H](CCO)N1CCc2c1ccc(F)c2Cl.O=C1[C@@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cn1.

What is the InChIKey of (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?

The InChIKey is LPLPGLRCYALNHG-QSZVZPBDSA-N. The full InChI is InChI=1S/C20H19ClFN5O4S2.C20H17ClFN5O3S2/c21-18-13-5-8-27(15(13)3-2-14(18)22)16(6-9-28)19(29)25-17-4-1-12(11-24-17)33(30,31)26-20-23-7-10-32-20;21-18-13-5-8-26(15(13)3-2-14(18)22)16-6-9-27(19(16)28)17-4-1-12(11-24-17)32(29,30)25-20-23-7-10-31-20/h1-4,7,10-11,16,28H,5-6,8-9H2,(H,23,26)(H,24,25,29);1-4,7,10-11,16H,5-6,8-9H2,(H,23,25)/t2*16-/m00/s1.

What are the key properties of (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide?

(2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide has a molecular weight of 1005.96 g/mol, XLogP of 6.18, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxy-N-[5-(1,3-thiazol-2-ylsulfamoyl)-2-pyridinyl]butanamide;6-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 159418432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).