(3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C21H27F3N6O — CID 169035417

IUPAC(3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C(C)(C)C)n12
InChIInChI=1S/C21H27F3N6O/c1-5-13-10-28(19(31)27-12-21(22,23)24)11-14(13)16-8-25-17-9-26-18-15(30(16)17)6-7-29(18)20(2,3)4/h6-9,13-14H,5,10-12H2,1-4H3,(H,27,31)/t13-,14+/m1/s1
InChIKeyVWFPJRIIBNKSOL-KGLIPLIRSA-N
MW436.48 g/mol
LogP4.14
Rot. Bonds3

About (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 169035417) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID169035417
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name(3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C(C)(C)C)n12
InChIInChI=1S/C21H27F3N6O/c1-5-13-10-28(19(31)27-12-21(22,23)24)11-14(13)16-8-25-17-9-26-18-15(30(16)17)6-7-29(18)20(2,3)4/h6-9,13-14H,5,10-12H2,1-4H3,(H,27,31)/t13-,14+/m1/s1
InChIKeyVWFPJRIIBNKSOL-KGLIPLIRSA-N
XLogP4.14
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 169035417) is (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C(C)(C)C)n12.
What is the InChIKey of (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is VWFPJRIIBNKSOL-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H27F3N6O/c1-5-13-10-28(19(31)27-12-21(22,23)24)11-14(13)16-8-25-17-9-26-18-15(30(16)17)6-7-29(18)20(2,3)4/h6-9,13-14H,5,10-12H2,1-4H3,(H,27,31)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(5-tert-butyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 169035417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).