tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C50H59F6N9O5 — CID 158807967

IUPACtert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(N)CC1.N#Cc1ccc(N2CC(C(=O)NC3CCCCCC3)C(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(C(=O)O)C(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C23H25F3N4O.C16H12F3N3O2.C11H22N2O2/c24-23(25,26)19-14-30(13-18(19)22(31)29-16-6-3-1-2-4-7-16)20-10-9-15(12-27)21-17(20)8-5-11-28-21;17-16(18,19)12-8-22(7-11(12)15(23)24)13-4-3-9(6-20)14-10(13)2-1-5-21-14;1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h5,8-11,16,18-19H,1-4,6-7,13-14H2,(H,29,31);1-5,11-12H,7-8H2,(H,23,24);9H,4-8,12H2,1-3H3
InChIKeyIUIASMZBRNYKCT-UHFFFAOYSA-N
MW980.07 g/mol
LogP9.10
Rot. Bonds5

About tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 158807967) has the molecular formula C50H59F6N9O5 and a molecular weight of 980.07 g/mol. Its IUPAC name is tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID158807967
Molecular FormulaC50H59F6N9O5
Molecular Weight980.07 g/mol
Exact Mass979.45
IUPAC Nametert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(N)CC1.N#Cc1ccc(N2CC(C(=O)NC3CCCCCC3)C(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(C(=O)O)C(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C23H25F3N4O.C16H12F3N3O2.C11H22N2O2/c24-23(25,26)19-14-30(13-18(19)22(31)29-16-6-3-1-2-4-7-16)20-10-9-15(12-27)21-17(20)8-5-11-28-21;17-16(18,19)12-8-22(7-11(12)15(23)24)13-4-3-9(6-20)14-10(13)2-1-5-21-14;1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h5,8-11,16,18-19H,1-4,6-7,13-14H2,(H,29,31);1-5,11-12H,7-8H2,(H,23,24);9H,4-8,12H2,1-3H3
InChIKeyIUIASMZBRNYKCT-UHFFFAOYSA-N
XLogP9.10
TPSA201.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.07
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 158807967) is tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(N)CC1.N#Cc1ccc(N2CC(C(=O)NC3CCCCCC3)C(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(C(=O)O)C(C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IUIASMZBRNYKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O.C16H12F3N3O2.C11H22N2O2/c24-23(25,26)19-14-30(13-18(19)22(31)29-16-6-3-1-2-4-7-16)20-10-9-15(12-27)21-17(20)8-5-11-28-21;17-16(18,19)12-8-22(7-11(12)15(23)24)13-4-3-9(6-20)14-10(13)2-1-5-21-14;1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h5,8-11,16,18-19H,1-4,6-7,13-14H2,(H,29,31);1-5,11-12H,7-8H2,(H,23,24);9H,4-8,12H2,1-3H3.
What are the key properties of tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 980.07 g/mol, XLogP of 9.10, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminoazepane-1-carboxylate;1-(8-cyanoquinolin-5-yl)-N-cycloheptyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide;1-(8-cyanoquinolin-5-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158807967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).