[1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate

C33H32ClF4N5O8S3 — CID 175077143

About [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate

[1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate (PubChem CID 175077143) has the molecular formula C33H32ClF4N5O8S3 and a molecular weight of 834.29 g/mol. Its IUPAC name is [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate.

Molecular Properties

• Compound Name: [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate
• PubChem CID: 175077143
• Molecular Formula: C33H32ClF4N5O8S3
• Molecular Weight: 834.29 g/mol
• Exact Mass: 833.10
• IUPAC Name: [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate
• SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)F)c23)c(C(Cc2cc(F)cc(F)c2)OC(N)=O)n1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C33H32ClF4N5O8S3/c1-33(2,54(49,50)22-6-7-22)12-11-21-5-8-23(29(40-21)26(51-32(39)44)15-18-13-19(35)16-20(36)14-18)24-9-10-25(34)28-30(24)42(17-27(37)38)41-31(28)43(52(3,45)46)53(4,47)48/h5,8-10,13-14,16,22,26-27H,6-7,15,17H2,1-4H3,(H2,39,44)
• InChIKey: JLCKDLDBSOAPSJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 188.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.29
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The IUPAC name of [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate (CID 175077143) is [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate.

What is the SMILES notation for [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The canonical SMILES for [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)F)c23)c(C(Cc2cc(F)cc(F)c2)OC(N)=O)n1)S(=O)(=O)C1CC1.

What is the InChIKey of [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The InChIKey is JLCKDLDBSOAPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF4N5O8S3/c1-33(2,54(49,50)22-6-7-22)12-11-21-5-8-23(29(40-21)26(51-32(39)44)15-18-13-19(35)16-20(36)14-18)24-9-10-25(34)28-30(24)42(17-27(37)38)41-31(28)43(52(3,45)46)53(4,47)48/h5,8-10,13-14,16,22,26-27H,6-7,15,17H2,1-4H3,(H2,39,44).

What are the key properties of [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate?

[1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate has a molecular weight of 834.29 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate is sourced from PubChem (CID 175077143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).