[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

C27H26ClF2N5O3S — CID 159718934

About [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide

[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 159718934) has the molecular formula C27H26ClF2N5O3S and a molecular weight of 574.05 g/mol. Its IUPAC name is [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
• PubChem CID: 159718934
• Molecular Formula: C27H26ClF2N5O3S
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.14
• IUPAC Name: [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
• SMILES: Cn1nc(CS(N)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C27H26ClF2N5O3S/c1-27(2,36)9-8-18-4-5-19(25(33-18)22(31)12-15-10-16(29)13-17(30)11-15)20-6-7-21(28)24-23(14-39(32,37)38)34-35(3)26(20)24/h4-7,10-11,13,22,36H,12,14,31H2,1-3H3,(H2,32,37,38)/t22-/m0/s1
• InChIKey: KKDNKDLQRWKXDK-QFIPXVFZSA-N
• XLogP: 3.72
• TPSA: 137.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The IUPAC name of [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide (CID 159718934) is [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide.

What is the SMILES notation for [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The canonical SMILES for [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is Cn1nc(CS(N)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

The InChIKey is KKDNKDLQRWKXDK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26ClF2N5O3S/c1-27(2,36)9-8-18-4-5-19(25(33-18)22(31)12-15-10-16(29)13-17(30)11-15)20-6-7-21(28)24-23(14-39(32,37)38)34-35(3)26(20)24/h4-7,10-11,13,22,36H,12,14,31H2,1-3H3,(H2,32,37,38)/t22-/m0/s1.

What are the key properties of [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide?

[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 574.05 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 159718934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).