(3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide

C33H29F2N7O2S — CID 167342863

About (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide

(3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide (PubChem CID 167342863) has the molecular formula C33H29F2N7O2S and a molecular weight of 625.71 g/mol. Its IUPAC name is (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide
• PubChem CID: 167342863
• Molecular Formula: C33H29F2N7O2S
• Molecular Weight: 625.71 g/mol
• Exact Mass: 625.21
• IUPAC Name: (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide
• SMILES: NC(=O)C[C@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccncc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C33H29F2N7O2S/c34-23-12-19(13-24(35)16-23)11-22(15-29(36)43)30-26(20-1-2-21-18-38-32(44)27(21)14-20)17-28-31(39-30)40-33(45-28)42-9-7-41(8-10-42)25-3-5-37-6-4-25/h1-6,12-14,16-17,22H,7-11,15,18H2,(H2,36,43)(H,38,44)/t22-/m0/s1
• InChIKey: QKEZDRHJOGUNEG-QFIPXVFZSA-N
• XLogP: 4.80
• TPSA: 117.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

The IUPAC name of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide (CID 167342863) is (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide.

What is the SMILES notation for (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

The canonical SMILES for (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide is NC(=O)C[C@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccncc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2.

What is the InChIKey of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

The InChIKey is QKEZDRHJOGUNEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H29F2N7O2S/c34-23-12-19(13-24(35)16-23)11-22(15-29(36)43)30-26(20-1-2-21-18-38-32(44)27(21)14-20)17-28-31(39-30)40-33(45-28)42-9-7-41(8-10-42)25-3-5-37-6-4-25/h1-6,12-14,16-17,22H,7-11,15,18H2,(H2,36,43)(H,38,44)/t22-/m0/s1.

What are the key properties of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

(3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide has a molecular weight of 625.71 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(3,5-difluorophenyl)-3-[6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide is sourced from PubChem (CID 167342863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).