N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide

C34H34ClF4N5O4S2 — CID 139416078

IUPACN-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide
SMILESCC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(CNS(=O)(=O)C4CC4)nn(CC(F)F)c23)c(C[C@H](N)c2cc(F)cc(F)c2)n1)S(=O)(=O)C1CC1
InChIInChI=1S/C34H34ClF4N5O4S2/c1-34(2,49(45,46)23-4-5-23)12-11-22-3-8-25(29(42-22)16-28(40)19-13-20(36)15-21(37)14-19)26-9-10-27(35)32-30(17-41-50(47,48)24-6-7-24)43-44(33(26)32)18-31(38)39/h3,8-10,13-15,23-24,28,31,41H,4-7,16-18,40H2,1-2H3/t28-/m0/s1
InChIKeyKFZPJFXNGAMZSK-NDEPHWFRSA-N
MW752.26 g/mol
LogP5.83
Rot. Bonds12

About N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide

N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide (PubChem CID 139416078) has the molecular formula C34H34ClF4N5O4S2 and a molecular weight of 752.26 g/mol. Its IUPAC name is N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide
PubChem CID139416078
Molecular FormulaC34H34ClF4N5O4S2
Molecular Weight752.26 g/mol
Exact Mass751.17
IUPAC NameN-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide
SMILESCC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(CNS(=O)(=O)C4CC4)nn(CC(F)F)c23)c(C[C@H](N)c2cc(F)cc(F)c2)n1)S(=O)(=O)C1CC1
InChIInChI=1S/C34H34ClF4N5O4S2/c1-34(2,49(45,46)23-4-5-23)12-11-22-3-8-25(29(42-22)16-28(40)19-13-20(36)15-21(37)14-19)26-9-10-27(35)32-30(17-41-50(47,48)24-6-7-24)43-44(33(26)32)18-31(38)39/h3,8-10,13-15,23-24,28,31,41H,4-7,16-18,40H2,1-2H3/t28-/m0/s1
InChIKeyKFZPJFXNGAMZSK-NDEPHWFRSA-N
XLogP5.83
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.26
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide (CID 139416078) is N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(CNS(=O)(=O)C4CC4)nn(CC(F)F)c23)c(C[C@H](N)c2cc(F)cc(F)c2)n1)S(=O)(=O)C1CC1.
What is the InChIKey of N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide?
The InChIKey is KFZPJFXNGAMZSK-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H34ClF4N5O4S2/c1-34(2,49(45,46)23-4-5-23)12-11-22-3-8-25(29(42-22)16-28(40)19-13-20(36)15-21(37)14-19)26-9-10-27(35)32-30(17-41-50(47,48)24-6-7-24)43-44(33(26)32)18-31(38)39/h3,8-10,13-15,23-24,28,31,41H,4-7,16-18,40H2,1-2H3/t28-/m0/s1.
What are the key properties of N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide?
N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide has a molecular weight of 752.26 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-[(2S)-2-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 139416078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).