N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C21H26FN5O — CID 144701237

IUPACN-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(N2CC3(CNC3)C2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C21H26FN5O/c22-18-7-17(27-11-21(12-27)9-24-10-21)4-2-13(18)5-16(8-23)26-20(28)19-14-1-3-15(6-14)25-19/h2,4,7,14-16,19,24-25H,1,3,5-6,9-12H2,(H,26,28)/t14?,15?,16-,19?/m0/s1
InChIKeyYUZUVEKDYNDTLN-LDWRGQNGSA-N
MW383.47 g/mol
LogP0.93
Rot. Bonds5

About N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 144701237) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID144701237
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC NameN-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(N2CC3(CNC3)C2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C21H26FN5O/c22-18-7-17(27-11-21(12-27)9-24-10-21)4-2-13(18)5-16(8-23)26-20(28)19-14-1-3-15(6-14)25-19/h2,4,7,14-16,19,24-25H,1,3,5-6,9-12H2,(H,26,28)/t14?,15?,16-,19?/m0/s1
InChIKeyYUZUVEKDYNDTLN-LDWRGQNGSA-N
XLogP0.93
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 144701237) is N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(N2CC3(CNC3)C2)cc1F)NC(=O)C1NC2CCC1C2.
What is the InChIKey of N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is YUZUVEKDYNDTLN-LDWRGQNGSA-N. The full InChI is InChI=1S/C21H26FN5O/c22-18-7-17(27-11-21(12-27)9-24-10-21)4-2-13(18)5-16(8-23)26-20(28)19-14-1-3-15(6-14)25-19/h2,4,7,14-16,19,24-25H,1,3,5-6,9-12H2,(H,26,28)/t14?,15?,16-,19?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 144701237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).