1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C36H49F2N7O2S — CID 178018947

IUPAC1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(n2cc(C3(C)CC(C)(CN(C)CC4CC4(F)F)C3)nn2)C(C)(C)C)cc1
InChIInChI=1S/C36H49F2N7O2S/c1-23-29(48-22-40-23)25-12-10-24(11-13-25)16-39-31(46)27-9-8-14-44(27)32(47)30(33(2,3)4)45-18-28(41-42-45)35(6)19-34(5,20-35)21-43(7)17-26-15-36(26,37)38/h10-13,18,22,26-27,30H,8-9,14-17,19-21H2,1-7H3,(H,39,46)
InChIKeyBJYNNSCGYHUIRA-UHFFFAOYSA-N
MW681.90 g/mol
LogP6.25
Rot. Bonds11

About 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 178018947) has the molecular formula C36H49F2N7O2S and a molecular weight of 681.90 g/mol. Its IUPAC name is 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID178018947
Molecular FormulaC36H49F2N7O2S
Molecular Weight681.90 g/mol
Exact Mass681.36
IUPAC Name1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(n2cc(C3(C)CC(C)(CN(C)CC4CC4(F)F)C3)nn2)C(C)(C)C)cc1
InChIInChI=1S/C36H49F2N7O2S/c1-23-29(48-22-40-23)25-12-10-24(11-13-25)16-39-31(46)27-9-8-14-44(27)32(47)30(33(2,3)4)45-18-28(41-42-45)35(6)19-34(5,20-35)21-43(7)17-26-15-36(26,37)38/h10-13,18,22,26-27,30H,8-9,14-17,19-21H2,1-7H3,(H,39,46)
InChIKeyBJYNNSCGYHUIRA-UHFFFAOYSA-N
XLogP6.25
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.90
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 178018947) is 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(n2cc(C3(C)CC(C)(CN(C)CC4CC4(F)F)C3)nn2)C(C)(C)C)cc1.
What is the InChIKey of 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BJYNNSCGYHUIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F2N7O2S/c1-23-29(48-22-40-23)25-12-10-24(11-13-25)16-39-31(46)27-9-8-14-44(27)32(47)30(33(2,3)4)45-18-28(41-42-45)35(6)19-34(5,20-35)21-43(7)17-26-15-36(26,37)38/h10-13,18,22,26-27,30H,8-9,14-17,19-21H2,1-7H3,(H,39,46).
What are the key properties of 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 681.90 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-[[(2,2-difluorocyclopropyl)methyl-methylamino]methyl]-1,3-dimethylcyclobutyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178018947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).