(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C21H25FN6O2 — CID 90430366

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCOCc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1
InChIInChI=1S/C21H25FN6O2/c1-2-30-12-17-11-28(27-26-17)18-6-4-13(19(22)9-18)7-16(10-23)25-21(29)20-14-3-5-15(8-14)24-20/h4,6,9,11,14-16,20,24H,2-3,5,7-8,12H2,1H3,(H,25,29)/t14-,15+,16-,20-/m0/s1
InChIKeyABSBTIIBDKCMEG-QOIOWGMHSA-N
MW412.47 g/mol
LogP1.63
Rot. Bonds8

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430366) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430366
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCOCc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1
InChIInChI=1S/C21H25FN6O2/c1-2-30-12-17-11-28(27-26-17)18-6-4-13(19(22)9-18)7-16(10-23)25-21(29)20-14-3-5-15(8-14)24-20/h4,6,9,11,14-16,20,24H,2-3,5,7-8,12H2,1H3,(H,25,29)/t14-,15+,16-,20-/m0/s1
InChIKeyABSBTIIBDKCMEG-QOIOWGMHSA-N
XLogP1.63
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-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 (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430366) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCOCc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is ABSBTIIBDKCMEG-QOIOWGMHSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-2-30-12-17-11-28(27-26-17)18-6-4-13(19(22)9-18)7-16(10-23)25-21(29)20-14-3-5-15(8-14)24-20/h4,6,9,11,14-16,20,24H,2-3,5,7-8,12H2,1H3,(H,25,29)/t14-,15+,16-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(ethoxymethyl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).