(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide

C20H26FN5O — CID 51962599

IUPAC(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C20H26FN5O/c1-14(15-8-10-16(21)11-9-15)22-20(27)25-13-5-6-17(25)19-24-23-18-7-3-2-4-12-26(18)19/h8-11,14,17H,2-7,12-13H2,1H3,(H,22,27)/t14-,17-/m1/s1
InChIKeyRVLDLYDJZMIHMC-RHSMWYFYSA-N
MW371.46 g/mol
LogP3.75
Rot. Bonds3

About (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide

(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide (PubChem CID 51962599) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
PubChem CID51962599
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C20H26FN5O/c1-14(15-8-10-16(21)11-9-15)22-20(27)25-13-5-6-17(25)19-24-23-18-7-3-2-4-12-26(18)19/h8-11,14,17H,2-7,12-13H2,1H3,(H,22,27)/t14-,17-/m1/s1
InChIKeyRVLDLYDJZMIHMC-RHSMWYFYSA-N
XLogP3.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide (CID 51962599) is (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide is C[C@@H](NC(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is RVLDLYDJZMIHMC-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-14(15-8-10-16(21)11-9-15)22-20(27)25-13-5-6-17(25)19-24-23-18-7-3-2-4-12-26(18)19/h8-11,14,17H,2-7,12-13H2,1H3,(H,22,27)/t14-,17-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 51962599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).