4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide

C19H22FN5O2 — CID 44568018

IUPAC4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ccc(C(N)=O)cc3)C[C@@H]12
InChIInChI=1S/C19H22FN5O2/c20-12-5-14(6-21)25(8-12)17(26)7-23-18-15-9-24(10-16(15)18)13-3-1-11(2-4-13)19(22)27/h1-4,12,14-16,18,23H,5,7-10H2,(H2,22,27)/t12-,14-,15-,16+,18?/m0/s1
InChIKeyUYQNNFAASIIDEZ-DHXZVEQRSA-N
MW371.42 g/mol
LogP0.27
Rot. Bonds5

About 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide

4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide (PubChem CID 44568018) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide.

Molecular Properties

Compound Name4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide
PubChem CID44568018
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ccc(C(N)=O)cc3)C[C@@H]12
InChIInChI=1S/C19H22FN5O2/c20-12-5-14(6-21)25(8-12)17(26)7-23-18-15-9-24(10-16(15)18)13-3-1-11(2-4-13)19(22)27/h1-4,12,14-16,18,23H,5,7-10H2,(H2,22,27)/t12-,14-,15-,16+,18?/m0/s1
InChIKeyUYQNNFAASIIDEZ-DHXZVEQRSA-N
XLogP0.27
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide?
The IUPAC name of 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide (CID 44568018) is 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide.
What is the SMILES notation for 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide?
The canonical SMILES for 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ccc(C(N)=O)cc3)C[C@@H]12.
What is the InChIKey of 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide?
The InChIKey is UYQNNFAASIIDEZ-DHXZVEQRSA-N. The full InChI is InChI=1S/C19H22FN5O2/c20-12-5-14(6-21)25(8-12)17(26)7-23-18-15-9-24(10-16(15)18)13-3-1-11(2-4-13)19(22)27/h1-4,12,14-16,18,23H,5,7-10H2,(H2,22,27)/t12-,14-,15-,16+,18?/m0/s1.
What are the key properties of 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide?
4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide has a molecular weight of 371.42 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-6-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]benzamide is sourced from PubChem (CID 44568018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).