(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide

C17H19F3N6O — CID 162690754

IUPAC(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cncc(C(F)(F)F)n3)C1)C2
InChIInChI=1S/C17H19F3N6O/c18-17(19,20)14-6-22-7-15(24-14)25-4-3-10(8-25)16(27)23-12-5-11-1-2-13(12)26(11)9-21/h6-7,10-13H,1-5,8H2,(H,23,27)/t10-,11-,12+,13+/m0/s1
InChIKeySZMHPTMXDUVLRX-WUHRBBMRSA-N
MW380.37 g/mol
LogP1.52
Rot. Bonds3

About (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide

(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide (PubChem CID 162690754) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide
PubChem CID162690754
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cncc(C(F)(F)F)n3)C1)C2
InChIInChI=1S/C17H19F3N6O/c18-17(19,20)14-6-22-7-15(24-14)25-4-3-10(8-25)16(27)23-12-5-11-1-2-13(12)26(11)9-21/h6-7,10-13H,1-5,8H2,(H,23,27)/t10-,11-,12+,13+/m0/s1
InChIKeySZMHPTMXDUVLRX-WUHRBBMRSA-N
XLogP1.52
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide (CID 162690754) is (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CCN(c3cncc(C(F)(F)F)n3)C1)C2.
What is the InChIKey of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is SZMHPTMXDUVLRX-WUHRBBMRSA-N. The full InChI is InChI=1S/C17H19F3N6O/c18-17(19,20)14-6-22-7-15(24-14)25-4-3-10(8-25)16(27)23-12-5-11-1-2-13(12)26(11)9-21/h6-7,10-13H,1-5,8H2,(H,23,27)/t10-,11-,12+,13+/m0/s1.
What are the key properties of (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide?
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 380.37 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 162690754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).