(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

C23H20FN5O — CID 90430618

IUPAC(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cn1
InChIInChI=1S/C23H20FN5O/c24-20-6-12(14-3-4-15(9-25)27-11-14)1-2-13(20)5-16(10-26)28-23(30)22-19-8-21(29-22)18-7-17(18)19/h1-4,6,11,16-19,21-22,29H,5,7-8H2,(H,28,30)/t16-,17+,18-,19+,21-,22-/m0/s1
InChIKeyXEYBRPMUORQYDN-RVEDGADZSA-N
MW401.45 g/mol
LogP2.31
Rot. Bonds5

About (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (PubChem CID 90430618) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
PubChem CID90430618
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cn1
InChIInChI=1S/C23H20FN5O/c24-20-6-12(14-3-4-15(9-25)27-11-14)1-2-13(20)5-16(10-26)28-23(30)22-19-8-21(29-22)18-7-17(18)19/h1-4,6,11,16-19,21-22,29H,5,7-8H2,(H,28,30)/t16-,17+,18-,19+,21-,22-/m0/s1
InChIKeyXEYBRPMUORQYDN-RVEDGADZSA-N
XLogP2.31
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (CID 90430618) is (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.
What is the SMILES notation for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The canonical SMILES for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cn1.
What is the InChIKey of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The InChIKey is XEYBRPMUORQYDN-RVEDGADZSA-N. The full InChI is InChI=1S/C23H20FN5O/c24-20-6-12(14-3-4-15(9-25)27-11-14)1-2-13(20)5-16(10-26)28-23(30)22-19-8-21(29-22)18-7-17(18)19/h1-4,6,11,16-19,21-22,29H,5,7-8H2,(H,28,30)/t16-,17+,18-,19+,21-,22-/m0/s1.
What are the key properties of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide has a molecular weight of 401.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(6-cyano-3-pyridinyl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is sourced from PubChem (CID 90430618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).