N-[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]-1,1,1-trifluoromethanesulfonamide

C27H23ClF5N5O3S — CID 90385879

About N-[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]-1,1,1-trifluoromethanesulfonamide

N-[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]-1,1,1-trifluoromethanesulfonamide (PubChem CID 90385879) has the molecular formula C27H23ClF5N5O3S and a molecular weight of 628.02 g/mol. Its IUPAC name is N-[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]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[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]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 90385879
• Molecular Formula: C27H23ClF5N5O3S
• Molecular Weight: 628.02 g/mol
• Exact Mass: 627.11
• IUPAC Name: N-[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]-1,1,1-trifluoromethanesulfonamide
• SMILES: Cn1nc(NS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C27H23ClF5N5O3S/c1-26(2,39)9-8-17-4-5-18(23(35-17)21(34)12-14-10-15(29)13-16(30)11-14)19-6-7-20(28)22-24(19)38(3)36-25(22)37-42(40,41)27(31,32)33/h4-7,10-11,13,21,39H,12,34H2,1-3H3,(H,36,37)/t21-/m0/s1
• InChIKey: LIGIFNPMHAYPQI-NRFANRHFSA-N
• XLogP: 5.19
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.02
LogP ≤ 5	5.19
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 N-[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]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[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]-1,1,1-trifluoromethanesulfonamide (CID 90385879) is N-[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]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[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]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[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]-1,1,1-trifluoromethanesulfonamide is Cn1nc(NS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of N-[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]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is LIGIFNPMHAYPQI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H23ClF5N5O3S/c1-26(2,39)9-8-17-4-5-18(23(35-17)21(34)12-14-10-15(29)13-16(30)11-14)19-6-7-20(28)22-24(19)38(3)36-25(22)37-42(40,41)27(31,32)33/h4-7,10-11,13,21,39H,12,34H2,1-3H3,(H,36,37)/t21-/m0/s1.

What are the key properties of N-[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]-1,1,1-trifluoromethanesulfonamide?

N-[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]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 628.02 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 90385879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).