2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

C39H36ClF2N7O5S2 — CID 139429652

IUPAC2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3cnc4ccccc43)c21
InChIInChI=1S/C39H36ClF2N7O5S2/c1-39(2,56(53,54)27-10-11-27)16-15-26-9-12-28(29-13-14-30(40)35-37(29)48(3)46-38(35)47-55(4,51)52)36(44-26)32(19-23-17-24(41)20-25(42)18-23)45-34(50)21-49-22-43-31-7-5-6-8-33(31)49/h5-9,12-14,17-18,20,22,27,32H,10-11,19,21H2,1-4H3,(H,45,50)(H,46,47)/t32-/m0/s1
InChIKeyWRSXBXKNDCQALT-YTTGMZPUSA-N
MW820.34 g/mol
LogP6.10
Rot. Bonds11

About 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 139429652) has the molecular formula C39H36ClF2N7O5S2 and a molecular weight of 820.34 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
PubChem CID139429652
Molecular FormulaC39H36ClF2N7O5S2
Molecular Weight820.34 g/mol
Exact Mass819.19
IUPAC Name2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3cnc4ccccc43)c21
InChIInChI=1S/C39H36ClF2N7O5S2/c1-39(2,56(53,54)27-10-11-27)16-15-26-9-12-28(29-13-14-30(40)35-37(29)48(3)46-38(35)47-55(4,51)52)36(44-26)32(19-23-17-24(41)20-25(42)18-23)45-34(50)21-49-22-43-31-7-5-6-8-33(31)49/h5-9,12-14,17-18,20,22,27,32H,10-11,19,21H2,1-4H3,(H,45,50)(H,46,47)/t32-/m0/s1
InChIKeyWRSXBXKNDCQALT-YTTGMZPUSA-N
XLogP6.10
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.34
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 139429652) is 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3cnc4ccccc43)c21.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The InChIKey is WRSXBXKNDCQALT-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H36ClF2N7O5S2/c1-39(2,56(53,54)27-10-11-27)16-15-26-9-12-28(29-13-14-30(40)35-37(29)48(3)46-38(35)47-55(4,51)52)36(44-26)32(19-23-17-24(41)20-25(42)18-23)45-34(50)21-49-22-43-31-7-5-6-8-33(31)49/h5-9,12-14,17-18,20,22,27,32H,10-11,19,21H2,1-4H3,(H,45,50)(H,46,47)/t32-/m0/s1.
What are the key properties of 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 820.34 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 139429652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).