N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide

C28H25ClF5N5O2S — CID 170710301

About N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide

N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide (PubChem CID 170710301) has the molecular formula C28H25ClF5N5O2S and a molecular weight of 626.05 g/mol. Its IUPAC name is N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
• PubChem CID: 170710301
• Molecular Formula: C28H25ClF5N5O2S
• Molecular Weight: 626.05 g/mol
• Exact Mass: 625.13
• IUPAC Name: N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide
• SMILES: CC(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(N)Cc2cc(F)cc(F)c2)n1
• InChI: InChI=1S/C28H25ClF5N5O2S/c1-15(2)4-5-19-6-7-20(25(36-19)23(35)12-16-10-17(30)13-18(31)11-16)21-8-9-22(29)24-26(21)39(14-28(32,33)34)37-27(24)38-42(3,40)41/h6-11,13,15,23H,12,14,35H2,1-3H3,(H,37,38)
• InChIKey: PSBPTEVSJBJHBP-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.05
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide (CID 170710301) is N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide.

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

The canonical SMILES for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide is CC(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(N)Cc2cc(F)cc(F)c2)n1.

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

The InChIKey is PSBPTEVSJBJHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF5N5O2S/c1-15(2)4-5-19-6-7-20(25(36-19)23(35)12-16-10-17(30)13-18(31)11-16)21-8-9-22(29)24-26(21)39(14-28(32,33)34)37-27(24)38-42(3,40)41/h6-11,13,15,23H,12,14,35H2,1-3H3,(H,37,38).

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

N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide has a molecular weight of 626.05 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide is sourced from PubChem (CID 170710301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).