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

C29H25ClF5N5O4S — CID 134262945

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

[1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 134262945) has the molecular formula C29H25ClF5N5O4S and a molecular weight of 670.06 g/mol. Its IUPAC name is [1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
• PubChem CID: 134262945
• Molecular Formula: C29H25ClF5N5O4S
• Molecular Weight: 670.06 g/mol
• Exact Mass: 669.12
• IUPAC Name: [1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)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)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)O)n1)S(C)(=O)=O
• InChI: InChI=1S/C29H25ClF5N5O4S/c1-28(2,45(3,43)44)9-8-18-4-5-19(20-6-7-21(30)23-25(20)40(39-26(23)36)14-29(33,34)35)24(37-18)22(38-27(41)42)12-15-10-16(31)13-17(32)11-15/h4-7,10-11,13,22,38H,12,14H2,1-3H3,(H2,36,39)(H,41,42)
• InChIKey: PSSOOMSAWYPHMF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 140.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.06
LogP ≤ 5	5.90
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 [1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The IUPAC name of [1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 134262945) is [1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)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 [1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The canonical SMILES for [1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)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)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)O)n1)S(C)(=O)=O.

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

The InChIKey is PSSOOMSAWYPHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF5N5O4S/c1-28(2,45(3,43)44)9-8-18-4-5-19(20-6-7-21(30)23-25(20)40(39-26(23)36)14-29(33,34)35)24(37-18)22(38-27(41)42)12-15-10-16(31)13-17(32)11-15/h4-7,10-11,13,22,38H,12,14H2,1-3H3,(H2,36,39)(H,41,42).

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

[1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 670.06 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 134262945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).