N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide

C47H52F2N8O10S4 — CID 176664789

IUPACN-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(=O)c2nn(C3CCC(c4cc(C(=O)c5nn(C6CCCC6)c6cc(NS(C)(=O)=O)ccc56)cc(S(=O)(=O)N5CC(F)(F)C5)c4)C3)c3cc(NS(C)(=O)=O)ccc23)c1
InChIInChI=1S/C47H52F2N8O10S4/c1-46(2,3)54-70(64,65)36-12-8-9-29(21-36)44(58)42-39-18-15-33(53-69(5,62)63)25-41(39)57(51-42)35-16-13-28(20-35)30-19-31(23-37(22-30)71(66,67)55-26-47(48,49)27-55)45(59)43-38-17-14-32(52-68(4,60)61)24-40(38)56(50-43)34-10-6-7-11-34/h8-9,12,14-15,17-19,21-25,28,34-35,52-54H,6-7,10-11,13,16,20,26-27H2,1-5H3
InChIKeyXYSDVCZWAMITTN-UHFFFAOYSA-N
MW1055.24 g/mol
LogP6.93
Rot. Bonds15

About N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide

N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide (PubChem CID 176664789) has the molecular formula C47H52F2N8O10S4 and a molecular weight of 1055.24 g/mol. Its IUPAC name is N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide
PubChem CID176664789
Molecular FormulaC47H52F2N8O10S4
Molecular Weight1055.24 g/mol
Exact Mass1054.27
IUPAC NameN-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(=O)c2nn(C3CCC(c4cc(C(=O)c5nn(C6CCCC6)c6cc(NS(C)(=O)=O)ccc56)cc(S(=O)(=O)N5CC(F)(F)C5)c4)C3)c3cc(NS(C)(=O)=O)ccc23)c1
InChIInChI=1S/C47H52F2N8O10S4/c1-46(2,3)54-70(64,65)36-12-8-9-29(21-36)44(58)42-39-18-15-33(53-69(5,62)63)25-41(39)57(51-42)35-16-13-28(20-35)30-19-31(23-37(22-30)71(66,67)55-26-47(48,49)27-55)45(59)43-38-17-14-32(52-68(4,60)61)24-40(38)56(50-43)34-10-6-7-11-34/h8-9,12,14-15,17-19,21-25,28,34-35,52-54H,6-7,10-11,13,16,20,26-27H2,1-5H3
InChIKeyXYSDVCZWAMITTN-UHFFFAOYSA-N
XLogP6.93
TPSA245.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.24
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide (CID 176664789) is N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(C(=O)c2nn(C3CCC(c4cc(C(=O)c5nn(C6CCCC6)c6cc(NS(C)(=O)=O)ccc56)cc(S(=O)(=O)N5CC(F)(F)C5)c4)C3)c3cc(NS(C)(=O)=O)ccc23)c1.
What is the InChIKey of N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide?
The InChIKey is XYSDVCZWAMITTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F2N8O10S4/c1-46(2,3)54-70(64,65)36-12-8-9-29(21-36)44(58)42-39-18-15-33(53-69(5,62)63)25-41(39)57(51-42)35-16-13-28(20-35)30-19-31(23-37(22-30)71(66,67)55-26-47(48,49)27-55)45(59)43-38-17-14-32(52-68(4,60)61)24-40(38)56(50-43)34-10-6-7-11-34/h8-9,12,14-15,17-19,21-25,28,34-35,52-54H,6-7,10-11,13,16,20,26-27H2,1-5H3.
What are the key properties of N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide?
N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide has a molecular weight of 1055.24 g/mol, XLogP of 6.93, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[1-[3-[3-[1-cyclopentyl-6-(methanesulfonamido)indazole-3-carbonyl]-5-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]cyclopentyl]-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide is sourced from PubChem (CID 176664789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).