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

C17H21FN6O — CID 89440572

IUPAC(3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCCF)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H21FN6O/c1-2-11-9-23(17(25)20-6-4-18)10-12(11)14-7-21-15-8-22-16-13(24(14)15)3-5-19-16/h3,5,7-8,11-12,19H,2,4,6,9-10H2,1H3,(H,20,25)/t11-,12+/m1/s1
InChIKeyZXIRTMZFVZXNQL-NEPJUHHUSA-N
MW344.39 g/mol
LogP2.32
Rot. Bonds4

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

(3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide (PubChem CID 89440572) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
PubChem CID89440572
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name(3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCCF)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H21FN6O/c1-2-11-9-23(17(25)20-6-4-18)10-12(11)14-7-21-15-8-22-16-13(24(14)15)3-5-19-16/h3,5,7-8,11-12,19H,2,4,6,9-10H2,1H3,(H,20,25)/t11-,12+/m1/s1
InChIKeyZXIRTMZFVZXNQL-NEPJUHHUSA-N
XLogP2.32
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide (CID 89440572) is (3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)NCCF)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of (3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
The InChIKey is ZXIRTMZFVZXNQL-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H21FN6O/c1-2-11-9-23(17(25)20-6-4-18)10-12(11)14-7-21-15-8-22-16-13(24(14)15)3-5-19-16/h3,5,7-8,11-12,19H,2,4,6,9-10H2,1H3,(H,20,25)/t11-,12+/m1/s1.
What are the key properties of (3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?
(3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethyl-N-(2-fluoroethyl)-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 89440572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).