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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide

C36H33ClF5N7O5S2 — CID 146247914

IUPACN-[(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]-2-[4-(trifluoromethyl)imidazol-1-yl]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)Cn3cnc(C(F)(F)F)c3)c21
InChIInChI=1S/C36H33ClF5N7O5S2/c1-35(2,56(53,54)24-6-7-24)12-11-23-5-8-25(26-9-10-27(37)31-33(26)48(3)46-34(31)47-55(4,51)52)32(44-23)28(15-20-13-21(38)16-22(39)14-20)45-30(50)18-49-17-29(43-19-49)36(40,41)42/h5,8-10,13-14,16-17,19,24,28H,6-7,15,18H2,1-4H3,(H,45,50)(H,46,47)/t28-/m0/s1
InChIKeyLDIPXSHXNNGIKL-NDEPHWFRSA-N
MW838.28 g/mol
LogP5.96
Rot. Bonds11

About 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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide

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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide (PubChem CID 146247914) has the molecular formula C36H33ClF5N7O5S2 and a molecular weight of 838.28 g/mol. Its IUPAC name is 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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide
PubChem CID146247914
Molecular FormulaC36H33ClF5N7O5S2
Molecular Weight838.28 g/mol
Exact Mass837.16
IUPAC NameN-[(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]-2-[4-(trifluoromethyl)imidazol-1-yl]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)Cn3cnc(C(F)(F)F)c3)c21
InChIInChI=1S/C36H33ClF5N7O5S2/c1-35(2,56(53,54)24-6-7-24)12-11-23-5-8-25(26-9-10-27(37)31-33(26)48(3)46-34(31)47-55(4,51)52)32(44-23)28(15-20-13-21(38)16-22(39)14-20)45-30(50)18-49-17-29(43-19-49)36(40,41)42/h5,8-10,13-14,16-17,19,24,28H,6-7,15,18H2,1-4H3,(H,45,50)(H,46,47)/t28-/m0/s1
InChIKeyLDIPXSHXNNGIKL-NDEPHWFRSA-N
XLogP5.96
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.28
LogP ≤ 55.96
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 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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide?
The IUPAC name of 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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide (CID 146247914) is 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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide.
What is the SMILES notation for 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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide?
The canonical SMILES for 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]-2-[4-(trifluoromethyl)imidazol-1-yl]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)Cn3cnc(C(F)(F)F)c3)c21.
What is the InChIKey of 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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide?
The InChIKey is LDIPXSHXNNGIKL-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H33ClF5N7O5S2/c1-35(2,56(53,54)24-6-7-24)12-11-23-5-8-25(26-9-10-27(37)31-33(26)48(3)46-34(31)47-55(4,51)52)32(44-23)28(15-20-13-21(38)16-22(39)14-20)45-30(50)18-49-17-29(43-19-49)36(40,41)42/h5,8-10,13-14,16-17,19,24,28H,6-7,15,18H2,1-4H3,(H,45,50)(H,46,47)/t28-/m0/s1.
What are the key properties of 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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide?
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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide has a molecular weight of 838.28 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-[4-(trifluoromethyl)imidazol-1-yl]acetamide is sourced from PubChem (CID 146247914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).