(3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide

C32H34F2N8O3S2 — CID 167342776

About (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide

(3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 167342776) has the molecular formula C32H34F2N8O3S2 and a molecular weight of 680.81 g/mol. Its IUPAC name is (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

• Compound Name: (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide
• PubChem CID: 167342776
• Molecular Formula: C32H34F2N8O3S2
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.22
• IUPAC Name: (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(N5CCC6(CC5)CNC6)nc4nc3[C@H](CC(N)=O)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C32H34F2N8O3S2/c1-41-28-22(4-3-5-23(28)29(39-41)40-47(2,44)45)24-15-25-30(38-31(46-25)42-8-6-32(7-9-42)16-36-17-32)37-27(24)19(13-26(35)43)10-18-11-20(33)14-21(34)12-18/h3-5,11-12,14-15,19,36H,6-10,13,16-17H2,1-2H3,(H2,35,43)(H,39,40)/t19-/m0/s1
• InChIKey: FJQASJRDRQPGKO-IBGZPJMESA-N
• XLogP: 4.29
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide?

The IUPAC name of (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide (CID 167342776) is (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide.

What is the SMILES notation for (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide?

The canonical SMILES for (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(N5CCC6(CC5)CNC6)nc4nc3[C@H](CC(N)=O)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide?

The InChIKey is FJQASJRDRQPGKO-IBGZPJMESA-N. The full InChI is InChI=1S/C32H34F2N8O3S2/c1-41-28-22(4-3-5-23(28)29(39-41)40-47(2,44)45)24-15-25-30(38-31(46-25)42-8-6-32(7-9-42)16-36-17-32)37-27(24)19(13-26(35)43)10-18-11-20(33)14-21(34)12-18/h3-5,11-12,14-15,19,36H,6-10,13,16-17H2,1-2H3,(H2,35,43)(H,39,40)/t19-/m0/s1.

What are the key properties of (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide?

(3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 680.81 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 167342776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).