N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide

C48H55F2N7O5S2 — CID 168940472

IUPACN-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide
SMILESCc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N(C)C4CC(F)(F)C4)ccc3N3CCCC3C3CC3CN(C)c3ccc(S(=O)(=O)N(C)C)cc3-c3cc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C48H55F2N7O5S2/c1-30-13-14-32-23-43(52-41(32)20-30)39-25-36(64(61,62)55(5)29-47(58)56(6)34-26-48(49,50)27-34)16-18-46(39)57-19-9-12-45(57)37-21-33(37)28-54(4)44-17-15-35(63(59,60)53(2)3)24-38(44)42-22-31-10-7-8-11-40(31)51-42/h7-8,10-11,13-18,20,22-25,33-34,37,45,51-52H,9,12,19,21,26-29H2,1-6H3
InChIKeyWZJKSDKXEKIQNA-UHFFFAOYSA-N
MW912.14 g/mol
LogP8.16
Rot. Bonds14

About N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide

N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide (PubChem CID 168940472) has the molecular formula C48H55F2N7O5S2 and a molecular weight of 912.14 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide
PubChem CID168940472
Molecular FormulaC48H55F2N7O5S2
Molecular Weight912.14 g/mol
Exact Mass911.37
IUPAC NameN-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide
SMILESCc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N(C)C4CC(F)(F)C4)ccc3N3CCCC3C3CC3CN(C)c3ccc(S(=O)(=O)N(C)C)cc3-c3cc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C48H55F2N7O5S2/c1-30-13-14-32-23-43(52-41(32)20-30)39-25-36(64(61,62)55(5)29-47(58)56(6)34-26-48(49,50)27-34)16-18-46(39)57-19-9-12-45(57)37-21-33(37)28-54(4)44-17-15-35(63(59,60)53(2)3)24-38(44)42-22-31-10-7-8-11-40(31)51-42/h7-8,10-11,13-18,20,22-25,33-34,37,45,51-52H,9,12,19,21,26-29H2,1-6H3
InChIKeyWZJKSDKXEKIQNA-UHFFFAOYSA-N
XLogP8.16
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.14
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide (CID 168940472) is N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide is Cc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N(C)C4CC(F)(F)C4)ccc3N3CCCC3C3CC3CN(C)c3ccc(S(=O)(=O)N(C)C)cc3-c3cc4ccccc4[nH]3)[nH]c2c1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide?
The InChIKey is WZJKSDKXEKIQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F2N7O5S2/c1-30-13-14-32-23-43(52-41(32)20-30)39-25-36(64(61,62)55(5)29-47(58)56(6)34-26-48(49,50)27-34)16-18-46(39)57-19-9-12-45(57)37-21-33(37)28-54(4)44-17-15-35(63(59,60)53(2)3)24-38(44)42-22-31-10-7-8-11-40(31)51-42/h7-8,10-11,13-18,20,22-25,33-34,37,45,51-52H,9,12,19,21,26-29H2,1-6H3.
What are the key properties of N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide?
N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide has a molecular weight of 912.14 g/mol, XLogP of 8.16, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-2-[[4-[2-[2-[[4-(dimethylsulfamoyl)-2-(1H-indol-2-yl)-N-methylanilino]methyl]cyclopropyl]pyrrolidin-1-yl]-3-(6-methyl-1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 168940472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).