[(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

C29H26ClF4N5O4S — CID 134262957

About [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

[(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 134262957) has the molecular formula C29H26ClF4N5O4S and a molecular weight of 652.07 g/mol. Its IUPAC name is [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
• PubChem CID: 134262957
• Molecular Formula: C29H26ClF4N5O4S
• Molecular Weight: 652.07 g/mol
• Exact Mass: 651.13
• IUPAC Name: [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
• SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)O)n1)S(C)(=O)=O
• InChI: InChI=1S/C29H26ClF4N5O4S/c1-29(2,44(3,42)43)9-8-18-4-5-19(20-6-7-21(30)24-26(20)39(14-23(33)34)38-27(24)35)25(36-18)22(37-28(40)41)12-15-10-16(31)13-17(32)11-15/h4-7,10-11,13,22-23,37H,12,14H2,1-3H3,(H2,35,38)(H,40,41)/t22-/m0/s1
• InChIKey: MJQPYLFSOBKTIG-QFIPXVFZSA-N
• XLogP: 5.60
• TPSA: 140.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.07
LogP ≤ 5	5.60
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 [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The IUPAC name of [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 134262957) is [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

What is the SMILES notation for [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The canonical SMILES for [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)O)n1)S(C)(=O)=O.

What is the InChIKey of [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The InChIKey is MJQPYLFSOBKTIG-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26ClF4N5O4S/c1-29(2,44(3,42)43)9-8-18-4-5-19(20-6-7-21(30)24-26(20)39(14-23(33)34)38-27(24)35)25(36-18)22(37-28(40)41)12-15-10-16(31)13-17(32)11-15/h4-7,10-11,13,22-23,37H,12,14H2,1-3H3,(H2,35,38)(H,40,41)/t22-/m0/s1.

What are the key properties of [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

[(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 652.07 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 134262957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).