(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C21H22FN3O2 — CID 90430791

IUPAC(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1occc1-c1ccc(CC(C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1
InChIInChI=1S/C21H22FN3O2/c1-12-18(6-7-27-12)13-2-3-14(19(22)10-13)8-17(11-23)25-21(26)20-15-4-5-16(9-15)24-20/h2-3,6-7,10,15-17,20,24H,4-5,8-9H2,1H3,(H,25,26)/t15-,16+,17?,20-/m0/s1
InChIKeySJILLKINMISQMS-YLPFRIKTSA-N
MW367.42 g/mol
LogP3.09
Rot. Bonds5

About (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430791) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430791
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1occc1-c1ccc(CC(C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1
InChIInChI=1S/C21H22FN3O2/c1-12-18(6-7-27-12)13-2-3-14(19(22)10-13)8-17(11-23)25-21(26)20-15-4-5-16(9-15)24-20/h2-3,6-7,10,15-17,20,24H,4-5,8-9H2,1H3,(H,25,26)/t15-,16+,17?,20-/m0/s1
InChIKeySJILLKINMISQMS-YLPFRIKTSA-N
XLogP3.09
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430791) is (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1occc1-c1ccc(CC(C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1.
What is the InChIKey of (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is SJILLKINMISQMS-YLPFRIKTSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-12-18(6-7-27-12)13-2-3-14(19(22)10-13)8-17(11-23)25-21(26)20-15-4-5-16(9-15)24-20/h2-3,6-7,10,15-17,20,24H,4-5,8-9H2,1H3,(H,25,26)/t15-,16+,17?,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).