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

C18H21F3N6O — CID 154694876

IUPAC(3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C)n12
InChIInChI=1S/C18H21F3N6O/c1-3-11-8-26(17(28)24-10-18(19,20)21)9-12(11)14-6-22-15-7-23-16-13(27(14)15)4-5-25(16)2/h4-7,11-12H,3,8-10H2,1-2H3,(H,24,28)/t11-,12+/m1/s1
InChIKeyXJKRPGVZQGPJTQ-NEPJUHHUSA-N
MW394.40 g/mol
LogP2.92
Rot. Bonds3

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

(3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 154694876) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID154694876
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name(3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C)n12
InChIInChI=1S/C18H21F3N6O/c1-3-11-8-26(17(28)24-10-18(19,20)21)9-12(11)14-6-22-15-7-23-16-13(27(14)15)4-5-25(16)2/h4-7,11-12H,3,8-10H2,1-2H3,(H,24,28)/t11-,12+/m1/s1
InChIKeyXJKRPGVZQGPJTQ-NEPJUHHUSA-N
XLogP2.92
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 154694876) is (3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C)n12.
What is the InChIKey of (3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is XJKRPGVZQGPJTQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-3-11-8-26(17(28)24-10-18(19,20)21)9-12(11)14-6-22-15-7-23-16-13(27(14)15)4-5-25(16)2/h4-7,11-12H,3,8-10H2,1-2H3,(H,24,28)/t11-,12+/m1/s1.
What are the key properties of (3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154694876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).